## 4 Results and Discussion
### Vibrational Analysis
\begin{table}
\begin{tabular}{c c c c c} \hline \hline
**\# Dimer D1** & **\({}^{\dagger}\) IR** & **\({}^{\dagger}\) Raman** & **PEDs** & **Assignments** \\ \hline
39(0,19)0.75 & - & 52 s & \(\tau\)(C\({}_{3}\)-C\({}_{14}\))(53)+\(\tau\)(C\({}_{14}\)-C\({}_{17}\))(29)+\(\tau\)(C\({}_{17}\)-N\({}_{22}\))(6) & \(\tau\)(C\({}_{3}\)-C\({}_{14}\)) \\
51(0,11)0.75 & - & 52 s & \(\tau\)(C\({}_{17}\)-C\({}_{19}\))(44)-\(\tau\)(C\({}_{17}\)-N\({}_{22}\))(11)-\(\tau\)(C\({}_{19}\)-O\({}_{20}\))(8)-\(\alpha\)(C\({}_{3}\)-C\({}_{14}\)* & \(\gamma\)(C\({}_{3}\)-C\({}_{14}\)) 17 a \\
75(0,3)0.75 & - & 75 m & \(\tau\)(C\({}_{17}\)-C\({}_{19}\))(27)+\(\tau\)(C\({}_{14}\)-C\({}_{17}\))(26)+\(\tau\)(C\({}_{14}\))(26)+\(\tau\)(C\({}_{14}\))(26)+\(\tau\)(C\({}_{14}\))(26)+\(\tau\)(C\({}_{17}\)-N\({}_{22}\))(8)-\(\tau\)(C\({}_{14}\)) & \(\tau\)(C\({}_{14}\)-C\({}_{17}\)) \\
89(0,0)0.66 & - & 88 w & \(\tau\)(C\({}_{17}\)-C\({}_{19}\))(51)+\(\tau\)(C\({}_{17}\)-N\({}_{22}\))(14)+\(\tau\)(C\({}_{19}\)-O\({}_{20}\))(10)+\(\gamma\)(C\({}_{3}\)- & \(\tau\)(C\({}_{17}\)-C\({}_{19}\)) \\
95(0,4)0.75 & 96 m & \(\tau\)(C\({}_{14}\))(6)+\(\alpha\)(C\({}_{3}\)-C\({}_{14}\)-C\({}_{17}\))(3)+\(\phi\)(R)(3) & \(\tau\)(C\({}_{17}\)-C\({}_{19}\)) \\
170(0,1,2)0.75 & - & 166 m & \(\phi\)(R)(49)-\(\alpha\)(C\({}_{3}\)-C\({}_{14}\)-C\({}_{17}\))(11)-\(\delta\)(CNCH)(7)-\(\tau\)(C\({}_{17}\)-C\({}_{19}\))(6)- & \(\alpha\)(C\({}_{3}\)-C\({}_{17}\)-C\({}_{14}\)) \\
171(0,1)0.12 & - & 7(C\({}_{1}\)-O\({}_{12}\))(4)-\(\tau\)(C\({}_{3}\)-C\({}_{14}\))(3)+\(\tau\)(C\({}_{17}\)-N\({}_{22}\))(3) & \(\alpha\)(C\({}_{3}\)-C\({}_{17}\)-C\({}_{14}\)) \\
207(0,6)0.75 & 192 w & \(\delta\)(CNCH)(31)-\(\delta\)(C\({}_{3}\)-C\({}_{14}\))(25)+\(\phi\)(R)(8)+\(\rho\)(CO\({}_{2}\)H)(5)- & \(\beta\)(C\({}_{3}\)-C\({}_{14}\)) \\
214(0,1)0.39 & - & 211 w & \(\delta\)(CNCH)(4)+\(\omega\)(CO\({}_{2}\)H)(3)-\(\tau\)(C\({}_{1}\)-O\({}_{21}\))(3) & \(\beta\)(C\({}_{3}\)-C\({}_{14}\)) \\
237(0,1)0.75 & - & 251 m & \(\tau\)(C\({}_{12}\))(30)-\(\theta\)(R)(19)+\(\tau\)(C\({}_{1}\)-O\({}_{12}\))(10)+\(\tau\)(C\({}_{2}\)-H\({}_{2}\))(7)- & \(\tau\)(C\({}_{1}\)-O\({}_{12}\)) 10 b \\
321(1,1)0.75 & - & 312 w & \(\beta\)(C\({}_{1}\)-O\({}_{12}\))(34)-\(\beta\)(C\({}_{6}\)-O\({}_{10}\))(34)+\(\alpha\)(C\({}_{6}\)-O\({}_{10}\)-H\({}_{11}\))(10)-\(\alpha\)(C\({}_{1}\)-O\({}_{12}\)- & \(\beta\)(C-O)op (9 a) \\
322(0,0)0.73 & - & 327 sh & \(\tau\)(C\({}_{17}\)-N\({}_{22}\))(36)-\(\tau\)(C\({}_{19}\)-O\({}_{20}\))(14)+\(\delta\)(CNCH)(9)-\(\beta\)s(CO\({}_{2}\)H)(8)- & \(\tau\)(C\({}_{19}\)-O\({}_{20}\)) \\
327(0,1)0.50 & - & 327 sh & \(\beta\)(C\({}_{3}\)-C\({}_{14}\))(7)-\(\rho\)(CO\({}_{2}\)H)(4)+\(\beta\)(C\({}_{6}\)-O\({}_{10}\))(4)-\(\gamma\)(C\({}_{20}\)-H\({}_{24}\))(4) & \(\tau\)(C\({}_{19}\)-O\({}_{20}\)) \\
341(0,2)0.40 & - & 340 w & \(\tau\)(C\({}_{17}\)-N\({}_{22}\))(44)-\(\tau\)(C\({}_{19}\)-O\({}_{20}\))(11)-\(\delta\)(CNCH)(9)+\(\beta\)(C\({}_{3}\)- & \(\tau\)(C\({}_{17}\)-N\({}_{22}\)) \\
342(0,8)0.75 & - & \(\tau\)(C\({}_{6}\)-O\({}_{10}\))(17)+\(\delta\)(C\({}_{3}\)-C\({}_{14}\))(8)+\(\gamma\)(C\({}_{1}\)-O\({}_{12}\))(8)+ & \(\tau\)(C\({}_{17}\)-N\({}_{22}\)) \\  & & & \(\gamma\)(C\({}_{6}\)-O\({}_{10}\))(17)+\(\delta\)(C\({}_{18}\))(8)+\(\gamma\)(C\({}_{3}\)-C\({}_{14}\))(8)+\(\gamma\)  
\begin{table}
\begin{tabular}{c c c c c} \hline \hline
**\# Dimer D1** & \({}^{\dagger}\) **IR** & \({}^{\dagger}\) **Raman** & **PEDs** & **Assignments** \\ \hline
834(0.1,0)0.75 & & & \(\gamma\)(C\({}_{5}\)-H\({}_{9}\))(24)+\(\gamma\)(C\({}_{4}\)-H\({}_{8}\))(12)-\(\gamma\)(C\({}_{2}\)-H\({}_{7}\))(7)+\(\gamma\)(C\({}_{17}\)-C\({}_{19}\))(6) & \\
835(0.1,0)0.17 & & & \(+\omega\)(CO\({}_{2}\)H)(5)+\(\alpha\)(C\({}_{3}\)-C\({}_{14}\)+C\({}_{17}\))(5)-\(\gamma\)(C\({}_{6}\)-O\({}_{10}\))(4)-t(CH\({}_{2}\))(4)- & \(\alpha\)(R) \\  & & & \(\omega\)(N\({}_{17}\))-N\({}_{22}\))(4)-\(\delta\)(1 CNCH)(3) & \\
862(3,2)0.17 & & & \(\omega\)(NH\({}_{2}\))(37)+\(\gamma\)(C\({}_{17}\)-N\({}_{22}\))(17)+\(\gamma\)(C\({}_{14}\)+ & \\
862(3,5)0.75 & & & \(C_{17}\))(10)+\(\omega\)(CO\({}_{2}\)H)(6)+\(\tau\)(C\({}_{19}\)-O\({}_{20}\))(5)-\(\delta\)(CNCH)(5)+\(\alpha\)(R)(4)- & \(\omega\)(NH\({}_{2}\)) \\
876(0.3,0)0.75 & & & \(\gamma\)(C\({}_{2}\)-H\({}_{7}\))(63)-\(\phi\)(R)(18)-\(\gamma\)(C\({}_{3}\)-C\({}_{14}\))(5)-\(\gamma\)(C\({}_{1}\)-O\({}_{12}\))(4)+\(\gamma\)(C\({}_{4}\)- & \\
879(0.3,0)0.59 & & & H\({}_{8}\))(3) & \\
908(0.6,0)0.74 & & & t(CH\({}_{2}\))(30)-\(\omega\)(NH\({}_{2}\))(16)+\(\tau\)(C\({}_{19}\)-O\({}_{20}\))(15)+\(\
u\)(C\({}_{3}\)-C\({}_{4}\))(4)- & \\
909(1.3,2)0.03 & & & \(\delta\)1(CNCH)(4)+\(\alpha\)(R)(4)+\(\
u\)(C\({}_{14}\)-C\({}_{17}\))(3)-\(\alpha\)(R)(3) & \\
933(2.4,0)0.75 & & & \(\gamma\)(C\({}_{19}\)-O\({}_{20}\))(72)-\(\omega\)(NH\({}_{2}\))(12)+t(CH\({}_{2}\))(7) & \(\tau\)(C-OH) \\
924(0,3)0.75 & & & \(\gamma\)(C\({}_{4}\)-H\({}_{8}\))(46)-\(\gamma\)(C\({}_{5}\)-H\({}_{9}\))(37)-\(\phi\)(R)(10) & \(\gamma\)(C-H) 17 b \\
925(0,0)0.39 & & & \(\
u\)(C\({}_{3}\)-C\({}_{14}\))(12)- \(\gamma\)(C\({}_{1}\)-O\({}_{12}\))(11)+\(\alpha\)(R)(14)+ & \\
963(0,1)0.20 & & & \(\gamma\)(C\({}_{2}\)-C\({}_{3}\))(9)+\(t(CH\)\({}_{2}\))(8)+ & \(\
u\)(Cph-C) \\
963(0.6,0)0.75 & & & \(\gamma\)(C\({}_{3}\)-C\({}_{4}\))(6)+\(\beta\)(C\({}_{5}\)-H\({}_{9}\))(5)-\(\
u\)(C\({}_{17}\)-N\({}_{22}\))(4) & \\
1006(0.5,0)0.75 & & 982 s & \(\
u\)(C\({}_{14}\)-C\({}_{17}\))(25)-t(CH\({}_{2}\))(12)-\(\omega\)(NH\({}_{2}\))(11)-\(\
u\)(C\({}_{19}\)-O\({}_{20}\))(10)- & \\
1006(2,1)0.28 & 1016 w & & \(\
u\)(C\({}_{17}\)-C\({}_{19}\))(8)+\(\delta\)(3 CNCH)(7)-\(\
u\)(C\({}_{3}\)-C\({}_{4}\))(4)-\(\rho\)(CH\({}_{2}\))(4) & \(\
u\)(C\({}_{14}\)-C\({}_{17}\)) \\
1075(0.1,10)0.57 & & & \(\
u\)(C\({}_{17}\)-N\({}_{22}\))(39)-\(\
u\)(C\({}_{14}\)-C\({}_{17}\))(11)-\(\rho\)(CH\({}_{2}\))(6)+ \(\
u\)(C\({}_{2}\)-C\({}_{3}\))(5)- & \\
1075(0.3,0)0.75 & & & \(\rho\)(NH\({}_{2}\))(5)-\(\delta\)(C\({}_{17}\)-H)(4)-t(CH\({}_{2}\))(4)-\(\rho\)(CO\({}_{2}\)H)(4)+\(\delta\)1(CNCH)(3) & \\
1117(1,6)0.75 & & & \(\alpha\)(C\({}_{1}\)-O\({}_{12}\)-H\({}_{13}\))(19)-\(\alpha\)(R)(17)-\(\
u\)(C\({}_{1}\)-O\({}_{12}\))(13)-\(\beta\)(C\({}_{4}\)-H\({}_{8}\))(12)- & \\
1117(0,1)0.56 & & & \(\
u\)(C\({}_{1}\)-O\({}_{12}\))(6)+\(\
u\)(C\({}_{4}\)-C\({}_{5}\))(5)-\(\
u\)(C\({}_{3}\)-C\({}_{4}\))(4)+\(\
u\)(C\({}_{6}\)-O\({}_{10}\))(3) & \\
1143(1,0)0.75 & & & \(\
u\)(C\({}_{4}\)-C\({}_{5}\))(5)-\(\
u\)(C\({}_{3}\)-C\({}_{4}\))(10)-\(\rho\)(NH\({}_{2}\))(8)+ & \\
1143(0.1,4)0.20 & & & \(\
u\)(C\({}_{1}\)-O\({}_{12}\))(7)-\(\alpha\)(C\({}_{1}\)-O\({}_{12}\)-H\({}_{13}\))(7)-\(\  
\begin{table}
\begin{tabular}{c c c c c c} \hline
**\# Dimer D1** & \({}^{\dagger}\)**IR** & \({}^{\dagger}\)**Raman** & **PEDs** & **Assignments** \\ \hline
1410(3,1)0.75 & 1404 ms & 1406 m & \(\alpha\)(C\({}_{19}\)-O\({}_{21}\)-H\({}_{22}\))(60)-\(\
u\)(C\({}_{19}\)=O\({}_{20}\))(14)+\(\
u\)(C\({}_{19}\)-O\({}_{21}\))(6)- & \(\alpha\)(C-O-H) \\
1414 (21,3)0.11 & & & \(\
u\)(C\({}_{1}\)-C\({}_{2}\))(18)-\(\
u\)(C\({}_{4}\)-C\({}_{5}\))(17)-\(\beta\)(C\({}_{4}\)-H\({}_{8}\))(9)+\(\
u\)(C\({}_{2}\)-C\({}_{3}\))(8)+\(\beta\)(C\({}_{5}\)- & \\
1448(0.9,4)0.17 & 1439 m & 1436 m & \(\
u\)(C\({}_{1}\)-O\({}_{12}\))(7)-\(\beta\)(C\({}_{3}\)-C\({}_{14}\))(5)+\(\rho\)(C\({}_{2}\))(5)+\(\beta\)(C\({}_{6}\)-O\({}_{10}\))(5)- & \(\
u\)(R) 19 b \\
1455(0.1,1)0.75 & 1450(0.8,4)0.74 & 1460 m & 1458 w & \(\beta\)(CH\({}_{2}\))(89)+\(\alpha\)(C\({}_{3}\)-C\({}_{14}\)-C\({}_{17}\)) & \(\beta\)\({}_{8}\)(CH\({}_{2}\)) \\  1529(0.6,2)0.71 & 1527 m & 1531 w & \(\
u\)(C\({}_{1}\)-C\({}_{6}\))(10)+\(\
u\)(C\({}_{2}\)-C\({}_{3}\))(9)+\(\
u\)(C\({}_{6}\)-O\({}_{10}\))(8)+\(\
u\)(C\({}_{3}\)-C\({}_{4}\))(7)-\(\
u\)(C\({}_{3}\)- & \(\
u\)(R) 19 a \\
1530(5.5,0)0.75 & & & \(\
u\)(C\({}_{1}\)-C\({}_{6}\))(20)-\(\
u\)(C\({}_{5}\)-C\({}_{6}\))(19)+\(\
u\)(C\({}_{3}\)-C\({}_{4}\))(13)-\(\
u\)(C\({}_{2}\)- & \\  1606(0.1,7)0.58 & 1606 w & 1606 s & \(\
u\)(C\({}_{3}\))(10)+\(\beta\)(NH\({}_{2}\))(10)-\(\alpha\)(R)(6)+\(\beta\)(C\({}_{6}\)-O\({}_{10}\))(5) & \(\
u\)(R) 8 b \\
1609(0.0,0).58 & 1606 w & 1606 s & \(\beta\)(NH\({}_{2}\))(71)+\(\
u\)(C\({}_{5}\)-C\({}_{6}\))(7)+\(\
u\)(C\({}_{2}\)-C\({}_{3}\))(4)-1(3) & \(\beta\)\({}_{8}\)(NH\({}_{2}\)) \\
1610(2.9,0)0.75 & & & \(\
u\)(C\({}_{1}\)-C\({}_{2}\))(20)+\(\
u\)(C\({}_{4}\)-C\({}_{5}\))(16)+\(\beta\)(NH\({}_{2}\))(11)-\(\alpha\)(R)(8)- & \\
1617(0,1)0.75 & 1606 w & 1606 s & \(\
u\)(C\({}_{1}\)-C\({}_{6}\))(7)-\(\
u\)(C\({}_{3}\)-C\({}_{4}\))(7)-\(\
u\)(C\({}_{5}\)-C\({}_{6}\))(5)+\(\beta\)(C\({}_{4}\)-H\({}_{8}\))(4)-\(\beta\)(C\({}_{2}\)- & \(\
u\)(R) 8 a \\  1617(2.8,0)0.75 & & & \(\mu\)(7)-\(\beta\)(C\({}_{5}\)-H\({}_{9}\))(4)+\(\beta\)(C\({}_{1}\)-O\({}_{12}\))(3)-\(\
u\)(C\({}_{2}\)-C\({}_{3}\))(3) & \\
1741(4.1,5)0.19 & - & 1678 w & \(\
u\)(C\({}_{19}\)=O\({}_{21}\))(74)-\(\beta\)(C\({}_{2}\))H(8)-\(\alpha\)(C\({}_{19}\)-O\({}_{21}\)-H\({}_{22}\))(6)-\(\
u\)(C\({}_{17}\)- & \(\
u\)(C=O) \\
1743(29.6,0)0.75 & & & \(\
u\)(C\({}_{19}\))-\(\
u\)(C\({}_{19}\)-O\({}_{20}\))(3) & \\
2927(0.1,11)0.62 & 2928 w & 2928 s & \(\
u\)(C\({}_{17}\)-H\({}_{18}\))(50)-\(\
u\)(C\({}_{14}\)-H\({}_{16}\))(30)-\(\
u\)(C\({}_{14}\)-H\({}_{15}\))(20) & \(\
u\)\({}_{8}\)(CH\({}_{2}\)) \\
2939(0.9,14)0.02 & 2928 w & 2928 s & \(\
u\)(C\({}_{17}\)-H\({}_{18}\))(50)+\(\
u\)(C\({}_{14}\)-H\({}_{16}\))(28)+\(\
u\)(C\({}_{14}\)-H\({}_{15}\))(22) & \(\
u\)(C-H) \\
2979(0,4).3,75 & 2978 w & 2979 s & \(\
u\)(C\({}_{14}\)-H\({}_{15}\))(58)-\(\
u\)(C\({}_{14}\)-H\({}_{16}\))(42) & \(\
u\)\({}_{83}\)(CH\({}_{2}\)) \\
2979(0,1)0.45 & & & \(\
u\)(C\({}_{2}\)-H\({}_{2}\))(59)-\(\
u\)(C\({}_{4}\)-H\({}_{8}\))(36)+\(\
u\)(C\({}_{5}\)-H\({}_{9}\))(5) & \(\
u\)(C-H) 7 b \\
3059(0.1,0)0.74 & & & \(\
u\)(C\({}_{4}\)-H\({}_{8}\))(48)+\(\
u\)(C\({}_{2}\)-H\({}_{7}\4.4.1.