bluuebunny/crossref_metadata_2025_split huggingface dataset:
Nonacarbonyldiiron-Induced Reaction of 3-Azido-1,2,3-triphenylcyclopropene and 4,5,6-Triphenyl-1,2,3-triazine
Authors: Kobayashi Tomoshige , Murata Naoki , Nitta Makoto 
Published: July 2006

Abstract
The [Fe2(CO)9]-induced reaction of 3-azido-1,2,3-triphenylcyclopropene (1) undergoes elimination of a nitrogen molecule and C–C bond cleavage to result in the formation of benzonitrile, diphenylacetylene, 2,3-diphenylinden-1-one, and 1,2,3-triphenylpropen-1-one. The similar reaction of 4,5,6-triphenyl-1,2,3-triazine, which is an isomer of 1, undergoes reductive N–N bond cleavage to give 3,4,5-triphenylpyrazole in good yield.
Ion Selectivity of 14-Crown-4 Derivative Possessing Two Potential Anionic Sites on Extraction of Alkali and Alkaline-Earth Metal Ions
Authors: Kimura Keiichi , Tanaka Mutsuo , Shono Toshiyuki 
Published: July 2006

Abstract
A lipophilic 14-crown-4 derivative bearing two dinitrophenol moieties was synthesized and its ion selectivity was elucidated on cation extraction from a basic aqueous phase into an organic phase. The crown ether derivative was found to possess preferences for Ca2+ and Sr2+ as well as Li+.
Syntheses and Biological Activities of Neurokinin A Analogs Substituted with Glycine
Authors: Hashimoto Tadashi , Kurosawa Katsuro , Uchida Yoshiki 
Published: July 2006

Abstract
Five neurokinin A (NKA) analogs substituted with glycine at position 3, 4, 5, 6, or 7 were synthesized by Merrifield’s solid phase method. The contractile activities of the synthetic analogs were assayed on isolated guinea pig ileum and rat vas deferens. The results suggest that Asp4, Phe6, and Val7 residues of NKA may be essential for the intrinsic activity on guinea pig ileum and on rat vas deferens, respectively.
Bleaching of Bis[1-(4-dimethylaminophenyl)-2-phenylethanedithione]nickel(0) in Polymer Solution and Polymer Matrix
Authors: Enmanji Koe 
Published: July 2006

Abstract
Bis[1-(4-dimethylaminophenyl)-2-phenylethanedithione]nickel(0) (BDN), a Q-switch dye for neodymium lasers, bleached in polymer matrix such as poly(butyl methacrylate). To elucidate the bleaching mechanism, the effect of water-soluble polymer added to dimethyl sulfoxide (DMSO) solution of BDN on the bleaching rate was investigated. BDN was reduced by a water-soluble polymer such as poly(vinyl alcohol) (PVA), starch, and cyclodextrin (CD) in DMSO. BDN bleached in DMSO solution with PVA and bleaching rate depended on the saponification number of PVA. BDN was also bleached by adding CD to DMSO solution. From the concentration dependence of CD on BDN bleaching rate, it was presumed that the vicinity of Ni of BDN is not included in β- and γ-CD, but is included in α-CD. For avoiding reduction of BDN by CD, 2,4,5-tri-O-methoxy-β-cyclodextrin (T-β-CD) was examined. BDN was not reduced by an inclusion complex of BDN with T-β-CD. The storage life of Q-switch with matrices of poly(butyl methacrylate) and polystyrene was determined. The Q-switch with polystyrene matrix having transmittance of 70.0% is expected to have transmittance of 70.4% after strage for 10 years at 25 °C.
Metal Colloids Produced by Means of Gas Evaporation Technique. IV. Size Distribution of Small Mg and In Particles
Authors: Kimura Keisaku 
Published: July 2006

Abstract
Ultrafine metal particles with different sizes have been obtained by several preparation methods. The smallest Mg particles (the average diameter Dm of about 2 nm) were obtained by the matrix isolation method in He and the largest (Dm, 100 nm) by the conventional gas evaporation method in Ar. By changing the pressure and the kind of gas, particles with an intermediate diameter have been obtained. The size distribution of small In particles was discussed.
Silicon-29 NMR Chemical Shifts of Organosilicons as Studied by the FPT CNDO/2 Method
Authors: Takayama Toshio , Ando Isao 
Published: July 2006

Abstract
The 29Si chemical shifts of silicon hydrides and fluorosilanes were calculated by means of the FPT method within the CNDO/2 framework. It was found that, by a small revision of the formula for the off-diagonal elements of the core Hamiltonian matrix in the CNDO/2 method, the calculated results agree well with the gross trend of the experimental values of the 29Si chemical shifts in the literature. Further, the relationship between the 29Si chemical shift and the electronic structure was discussed.
A New Type of Tetradentate Square-Planar N2O2 Ligands. Copper(II) Complexes of 6,6′-Bis(acylamino)-2,2′-bipyridines
Authors: Yamada Masaki , Araki Koji , Shiraishi Shinsaku 
Published: July 2006

Abstract
A new type of N2O2 tetradentate ligands, 6,6′-bis(acylamino)-2,2′-bipyridines, was synthesized and their complex formations with copper(II) were investigated. They form two types of 1:1 complexes; one is the non-deprotonated type having external counter anions and the other is the deprotonated type having no external counter anions. They serve as square planar N2O2 tetradentate ligands in either case and the structures of the complexes are very similar to salen complexes. The structures and properties of these complexes were investigated and discussed.
Synthesis, and Crystal and Molecular Structure of Bis[2-(2-benzoxazolyl)phenolato]nitratoiron(III), Fe(C13H8O2N)2(NO3)
Authors: Furuhashi Akiko , Inayoshi Tomoko , Ouchi Akira 
Published: July 2006

Abstract
The title complex was newly synthesized and its crystal and molecular structure was determined by the single-crystal X-ray diffraction technique. The crystal is monoclinic, space group C2⁄c, a=16.005(4), b=10.520(2), c=15.338(4) Å, β=114.68(2)°, and Z=4. In the complex, the central metal atom is hexa-coordinated being in a deformed octahedral geometry: Two 2-(2-benzoxazolyl)phenolato ligands form six-membered chelate rings being coordinated with their oxazolyl nitrogen and phenolato oxygen atoms, while the nitrate ion acts as a bidentate with its two oxygen atoms. As the benzoxazolyl ring is parallel and overlapped with that of the neighboring complex along the c-axis, where the interplane distance is 3.557 Å, some interaction between the rings is expected. As this complex in solid state is deep violet, almost black, in color, some charge-transfer bands are expected to exist in its electronic spectra. The bis[2-(2-benzothiazolyl)phenolato]nitratoiron(III) was found to be isomorphous to the title complex.
Synthesis and Chromogenic Properties of Some Phthalazinylhydrazones and Extractive Spectrophotometric and Analogue-Derivative Speotrophotometric Determination of Trace Amounts of Nickel with Di-2-pyridylmethanone 1-Phthalazinylhydrazone
Authors: Odashima Tsugikatsu , Yamada Minoru , Yonemori Naoki , Ishii Hajime 
Published: July 2006

Abstract
Four kinds of 1-phthalazinylhydrazones have been synthesized and their chromogenic properties and reactivities with metal ions investigated. Of the synthesized hydrazones, di-2-pyridylmethanone 1-phthalazinylhydrazone (DPPhH) proved to be the best chromogenic reagent for nickel. It reacts with nickel(II) at pH above 2.5 to form a 1:2 (nickel–ligand) complex extractable into various organic solvents. The extracted species into benzene has an absorption maximum at 500 nm and gives a maximum and constant absorbance in the pH range 4.3–10.7. Beer’s law is obeyed over the range 0.1–1.0 μg cm−3 of nickel. The molar absorptivity (ε) and the sensitivity for an absorbance of 0.001 are 5.4×104 dm3 mol−1 cm−1 and 1.08 ng cm−2 at 500 nm, respectively. A sensitive and selective extraction-spectrophotometric method for the determination of nickel at μg cm−3 levels is proposed and has been applied successfully to the analysis of iron and steel samples. The proposed method can be made more sensitive by the introduction of an analogue-derivative spectrophotometric technique.
Chemical Behavior of an Oxygen Ligand in the Reaction between Oxo Complex of RuIV and Alcohols to Give Both Hydroxo and Alkoxo Complexes of RuIII
Authors: Nagao Hirotaka , Aoyagi Kimitake , Yukawa Yasuhiko , Howell F Scott , Mukaida Masao , Kakihana Hidetake 
Published: July 2006

Abstract
Under mild conditions, trans-[RuCl(O)(py)4]+ in alcohols changes to an alkoxo complex, trans-[RuCl(OR)(py)4]+, The hydroxo complex, trans-[RuCl(OH)(py)4]+, which retains the reactive oxygen of the oxo complex, was found to exist as a precursor in the formation of the alkoxo complex. The reaction progress was traced by spectrometrical and 18O-labelling experiments.
Silicon Polonovski Reaction. Formation and Synthetic Application of α-Siloxy Amines
Authors: Tokitoh Norihiro , Okazaki Renji 
Published: July 2006

Abstract
A new and versatile synthetic intermediate, α-siloxy amine was prepared in situ by the base-promoted rearrangement of a siloxyammonium salt obtained by treatment of a tertiary amine N-oxide with trialkylsilyl trifluoromethanesulfonate. The best combination of the base and silylating reagent was found to be methyllithium and t-butyldimethylsilyl trifluoromethanesulfonate. The reactions of α-siloxy amines with acyl halides and haloformates gave the corresponding amides and carbamates in moderate to good yields, respectively. Treatment of α-siloxy amines with acetic acid resulted in a direct dealkylation to free secondary amines. Fluoride induced alkylation of α-siloxy amines using alkyl halides as electrophiles leading to tertiary amines was also examined and demonstrated to be a new transalkylation method of amines.
Reactions of Trialkylstannane Anions R3Sn− with Arylstannanes ArSnR3′
Authors: Mochida Kunio 
Published: July 2006

Abstract
The reactions of trialkylstannane anions R3Sn− with arylstannanes ArSnR3′ have been investigated; trialkylstannane anions with arylstannanes at 50 °C gave substitution products ArSnR3 in good yields. Most of these substitution products are diverted to reduction products ArH when t-butylamine for trapping free anionoids is present in the reaction mixture. These results are consistent with an initial tin–alkali metal exchange or an electron-transfer forming aryl anions and distannanes which subsequently react to the substitution products. Aryl radical intermediates by an electron-transfer process are also important in the reactions of trialkylstannane anions with electron-withdrawing groups-substituted arylstannanes, 1-naphthylstannanes, diphenylstannanes, and triphenylmethylstannane as good electron acceptor substrates.
Electrochemical Synthesis of Poly(amino acid)s, Poly(amino acid)–Urethane Copolymers, and Electroconductive Poly(amino acid)–Polypyrrole Complex Films
Authors: Komori Tetsuo , Nonaka Tsutomu , Fuchigami Toshio , Zhang Kunmao 
Published: July 2006

Abstract
When amino acid N-carboxy anhydrides (NCA’s) were polymerized with various electrogenerated base (EGB) catalysts, the yield of poly(amino acid)s remarkably increased and the reaction time was extremely shortened compared with the conventional method using triethylamine catalyst. This novel polymerization method was successfully applied to the copolymerization of different kinds of NCA’s and to the preparation of poly(amino acid)–urethane copolymers. NCA’s were also polymerized with the EGB’s in the matrix of polypyrrole simultaneously formed by the anodic polymerization of pyrrole to provide electroconductive poly(amino acid)–polypyrrole complex films which were stable in the air and flexible.
Decay Reactions of Aryldiazenyl Radicals in Solution
Authors: Suehiro Tadashi , Masuda Seiichi , Nakausa Ryuichi , Taguchi Masamichi , Mori Atsushi , Koike Akemi , Date Munehiro 
Published: July 2006

Abstract
The decay processes of aryldiazenyl radicals were studied by using a time-resolved ESR method. The first order rate constants of decomposition were determined at −117–−48 °C in cyclopropane solutions in the presence or absence of olefins. Aryldiazenyl radicals were relatively persistent and the k1 of phenyldiazenyl-d5 at −96 °C in cyclopropane was 34 s−1. The k1 of 20 aryldiazenyl radicals at −96 °C afforded a ρ value of +1.53 (r=0.91) in a Hammett plot. Activation energies ranged from 46.2 to 25.2 kJ mol−1 and the frequency factors, log A, from 13.2 to 8.2 s−1. The second-order decay rates were measured at the initial period of the decay process at lower temperatures, in a batch system (cyclopropane) and in a flow system (isohexane). The rate constant of phenyldiazenyl-d5 in cyclopropane was 9.2·10−5 M−1 s−1 at −93 °C and the Arrhenius parameters were Ea=23.5 kJ mol−1 and logA=12.77 M−1 s−1, respectively.
Photochemical Reactions of Contact Charge-Transfer Pairs of 1-Arylcyclohexenes and Oxygen
Authors: Kojima Masanobu , Sakuragi Hirochika , Tokumaru Katsumi 
Published: July 2006

Abstract
Photoexcitation of contact charge-transfer (CCT) pairs of 1-arylcyclohexenes 1 (aryl: phenyl, 4-methylphenyl, and 4-methoxyphenyl) and oxygen in acetonitrile and benzene gave 1,2-epoxy-1-arylcyclohexanes 2 as major products together with 2-aryl-2-cyclohexen-1-ols and acetophenones 4. Similar irradiation of the CCT pairs in methanol/acetonitrile afforded mainly 2-aryl-2-methoxycyclohexanols instead of 2 and small amounts of 1-aryl-1-methoxycyclohexanes, 2-aryl-2-cyclohexen-1-ones, and 4. The formation of these products can be explained by photoinduced electron transfer in the excited CCT pairs generating radical cations of 1 and superoxide anions.
Optically Active Polyamides Having (−)-Anti Head-to-Head Coumarin Dimer Component. 3. Chiral Recognition Ability
Authors: Chen Yun , Saigo Kazuhiko , Yonezawa Noriyuki , Tachibana Kouzou , Hasegawa Masaki 
Published: July 2006

Abstract
Optically active polyamides (3a–f) and O-methylated polyamides (5a,d,e), derived from (−)-anti head-to-head coumarin dimer [(−)-1], were absorbed on macroporous silica gel particles and used as chiral stationary phases for direct resolution of racemates (6–13) having aromatic moiety by high-performance liquid chromatography. Polyamide 3a and 3e could resolve 6–10 and 9–13, respectively (separation factor α&gt;1.03), and 3d showed especially high selective recognition ability to 7 (α=1.63). However, 3c,f and 5a showed no resolution ability to all of the racemates. The high recognition ability of 3a is attributed mainly to the difference in stability between the diastereomeric complexes formed by the simultaneous interaction of 3a with the racemates. The recognition ability of polyamides derived from piperazine (3d, 5d) and 1,4-phenyl-enediamine (3e, 5e) seems to be attributed not only to the simultaneous interaction but also to their ordered conformations in the film state.
The Interaction of Pigment with Polystyrene Latex Particles Prepared Using an Amino-Acid-Type Amphoteric Emulsifier
Authors: Kato Kazufumi , Kanda Kouichiro , Kondo Harumi , Esumi Kunio , Meguro Kenjiro 
Published: July 2006

Abstract
An emulsion polymerization of styrene in the presence of an amino-acid type amphoteric emulsifier (Nε-lauroyl-Nα,Nα-dimethyllysine (DMLL)) was carried out at pH 7.0. The stability of mixed dispersions containing the latex particles prepared with DMLL and titanium dioxide (TiO2) was then discussed as a function of the pH in a mixed dispersed solution. The zeta-potential of the synthesized latex particles was significantly dependent on the pH and showed the existence of an isoelectric point (IEP) at pH 4.5. On the other hand, TiO2 particles had their IEP at pH 8.5. Below pH 4.5 and above pH 8.5, the mixed dispersions of the synthesized latex particles and TiO2 particles were well-dispersed because of their electric repulsion. In the range of pH 4.5–8.5, where the latices were negatively charged, while the TiO2 were positively charged, at low concentrations of the latex particles the mixed suspension was dispersed, but with an increase in the number of latex they heterocoagulated and were then redispersed at high concentrations of the latex particles. The mechanisms of these processes are discussed.
Kinetics of Oxidation of Amino Acids by Chloramine-T. A Reinvestigation on the Oxidation of Alanine, 2-Aminobutyric Acid, Valine, Serine, and Threonine
Authors: Ramachandran M Shanmugam , Vivekanandam T Subburamiyer 
Published: July 2006

Abstract
The kinetics of oxidation of amino acids in aqueous medium were reinvestigated. The rate of oxidation follows second order with respect to chloramine-T (CAT) and an inverse dependence on [p-toluene-sulfonamide] (RNH2). At constant [RNH2] the rate of the reaction can be represented as (in the absence of chloride ion)
\frac−d[CAT]dt=ka[CAT]2+kb\frac[Amino Acid][CAT]2[H+]+kc\frac[Amino Acid]2[CAT]2[H+]2.
A linear relationship exists between pK1 and the rate constants. This shows the electrophilic attack of the oxidant at the carboxylato group of the amino acid. The effect of chloride ion on kobsd is catalytic. The mechanisms of the reactions are discussed in terms of the kinetic results.
t-BuCl–Nal as a Reagent for the Selective Reduction of Olefinic Double Bond of β-Phenyl α,β-Unsaturated Carbonyl Compounds
Authors: Sakai Takashi , Miyata Kazuyoshi , Hondo Kazuomi , Utaka Masanori , Takeda Akira 
Published: July 2006

Abstract
β-Phenyl α,β-unsaturated carbonyl compounds were conveniently reduced to the corresponding saturated aromatic compounds by heating with t-BuCl–Nal in acetonitrile.
Selective 1,2-Reduction of α,β-Unsaturated Carbonyl Compounds with LnCpCl2(THF)3/NaBH4
Authors: Komiya Sanshiro , Tsutsumi Osamu 
Published: July 2006

Abstract
Highly selective 1,2-reduction of conjugated α,β-unsaturated carbonyl compounds such as enones and unsaturated aldehydes has been achieved by NaBH4/LnCpCl2(THF)3 (Ln=Sm and Er) in MeOH under ambient conditions.
The Reaction of Calcium Atoms with Group 4B Catenates, Me3E–E′Me2R (E, E′=Si, Ge, Sn; R=Me, Cl)
Authors: Mochida Kunio , Yamanishi Takayuki 
Published: July 2006

Abstract
Calcium atoms are thought to be inserted into E–E′ bonds of group 4B catenates, Me3E–E′Me2R (E, E′=Si, Ge, Sn; R=Me, Cl) to give the corresponding Me3E–Ca–E′Me2R compounds.
Preparation of Arylsulfonyl-Substituted 3,8-Diphenyl-1,2-diazacycloocta-2,4,6,8-tetraenes and Their Thermolysis
Authors: Yogi Seiichi , Hokama Kozo , Tsuge Otohiko 
Published: July 2006

Abstract
Nucleophilic substitution of 4,7-dichloro-3,8-diphenyl-1,2-diazocine with benzenesulfinate gave stable 7-chloro-4-phenylsulfonyl- and 4,7-bis(phenylsulfonyl)-1,2-diazocine. The 4-mono(arylsulfonyl)- and 4,7-bis(arylsulfonyl)-1,2-diazocines were obtained by oxidation of the corresponding mono(arylthio)- and bis(arylthio)-1,2-diazocines, respectively. 4-Phenylsulfonyl-7-phenylthio-1,2-diazocine was also prepared. Thermolysis of all the diazocines gave only pyridine derivatives, and the feature of the thermolysis was also described.
Titanium Oxide-Supported Carbonylmolybdenum Catalyst in Liquid Phase: Application to Allylic Alkylation of Methyl p-Tolylsulfonylacetate
Authors: Masuyama Yoshiro , Mitsunaga Yutaka , Kurusu Yasuhiko , Segawa Koh-ichi 
Published: July 2006

Abstract
Titanium oxide-supported carbonylmolybdenum catalyst was applied to selective monoallylation of methyl p-tolylsulfonylacetate using allylic acetates or carbonates in refluxing dioxane. This reaction required both 2,2′-bipyridyl as a ligand and sodium hydride as a base for preparation of the salt of methyl p-tolylsulfonylacetate.
Infrared Study of Structural and Compositional Changes in Orthorhombic Hydrogen Molybdenum Bronze, H0.3MoO3, by Heating in Vacuo
Authors: Ohno Takashi , Miyata Hisashi , Hatayama Fumikazu , Sotani Noriyuki 
Published: July 2006

Abstract
Hydrogen molybdenum bronze, H0.3MoO3, heated in vacuo was studied by FT-IR spectroscopy. The spectrum near 1000 cm−1 analyzed by a microcomputer system was confirmed to be composed of three bands. Among them, bands at 1005 and 990 cm−1 correspond to the Mo=O bonds of orthorhombic bronze and rhombic MoO3, respectively.
The Crystal and Molecular Structures of the Scandium(III) and Yttrium(III) Chloroacetates, [Sc(ClCH2CO2)3]n and [Y3(ClCH2CO2)9(H2O)4]n·nH2O
Authors: Sugita Yoshihiko , Ohki Yoshiyuki , Suzuki Yasuo , Ouchi Akira 
Published: July 2006

Abstract
The crystal and molecular structures of the titled scandium(III) (1) and yttrium(III) chloroacetates (2) were determined by the single-crystal X-ray diffraction method. 1 is monoclinic, with the space group P21/n, a=12.148(4), b=8.860(5), c=11.028(4) Å, and β=103.31(3)°. In 1, the metal atom has the hexa-coordinated octahedral geometry, and any pair of the neighboring metal atoms are bridged by three bidentate carboxylate ions, forming an infinite chain. 2 is isomorphous with the heavy lanthanoid salts, [Ln3(ClCH2CO2)9(H2O)4]n·nH2O (Ln=Gd–Yb), and its crystal structure closely resembles that of the erbium(III) complex.
The Novel Syntheses of Photoreversible Cyclobutanocrown Ethers by the Intramolecular Photoaddition of α,ω-Dicinnamoyl Polyethylene Glycol Derivatives
Authors: Akabori Sadatoshi , Habata Yoichi , Nakazawa Misako , Yamada Yoko , Shindo Yoichi , Sugimura Tokuko , Sato Sadao 
Published: July 2006

Abstract
Irradiation of a solution of dicinnamates of o-bis(3-hydroxy-1-oxapropyl)benzene and o-bis(6-hydroxy-1,4-dioxahexyl)benzene in methanol by Pyrex-filtered UV light gave the corresponding intramolecular pseudophotodimerized crown ethers, and irradiation of the crown ethers in methanol by 220 nm UV light gave the open chain starting dicinnamates in reverse. The structures of the isolated crown ethers were confirmed to be δ-form by the 1H NMR spectra and X-ray analysis.
X-Ray Crystal Structure of 7,16,24,33-Tetrathia[3]paracyclo[3](1,3)ferroceno[3]paracyclo[3](1,3)ferrocenophane
Authors: Hisatome Masao , Yoshihashi Masamichi , Yamakawa Koji , Iitaka Yoichi 
Published: July 2006

Abstract
The crystal structure of the title compound, a macrocyclic thioether containing two 1,3-ferrocene and two 1,4-benzene moieties, has been determined by X-ray diffraction. The compound is in a chair-like conformation in the crystal and solvated with one molecule of benzene which was used for crystallization.
Studies of Collectors. IX. The Flotation of a Trace Amount of Uranium by Using 2-(Alkylamino)propionohydroxamic Acid and Cotelomer-Type Surfactants Bearing Hydroxyaminocarbonyl and Pyridyl Groups
Authors: Koide Yoshifumi , Uchino Masazumi , Yamada Kimiho 
Published: July 2006

Abstract
Chelating surfactants bearing hydroxyaminocarbonyl and amino groups (RnAHx) and cotelomer-type surfactants bearing hydroxyaminocarbonyl and pyridyl groups (Ls–VP–Q–Hx) were prepared and applied as flotation collectors for a trace amount of uranium. The uranium in an aqueous solution of pH 4–8 and in seawater was floated more effectively by ion flotation using RnAHx or by foam fractionation using Ls–VP–Q–Hx, compared with alkylhydroxamic acid (RnHx) and telomers bearing hydroxyaminocarbonyl groups (Lo–Hx). The effective flotation was concluded to be due to the chelate effects between the two groups on the complex formation and to the HLB of the resulting complex. Furthermore, the uranium recoveries were examined by using a hydroxamic acid polymer (62Hx), a N-methylhydroxamic acid telomer (Ls5.6MHx), and its cotelomer (Ls3.2VP4.5MHx).
An Ab Initio Molecular Orbital Study on Infrared Absorption Spectrum of ν1 Vibration in Chloroform Vapor
Authors: Hayano Tomoaki , Takeuchi Hisao , Miyazaki Tomoo 
Published: July 2006

Abstract
The infrared absorption frequency and intensity of the ν1 vibration, referring to the C–H stretching of chloroform vapor, have been calculated from the theoretical potential energy and dipole-moment functions determined by an ab initio molecular orbital calculation. The selection effect of a Gaussian basis set in the ab initio MO method on the calculated frequency and intensity has been studied. It has been pointed out that the theoretical dipole-moment function is sensitive to a slight displacement of the chlorine in the ν1 vibrational mode.