Probing Intramolecular Interaction of Stereoisomers Using Computational Spectroscopy

摘要: Several model stereoisomers such as ferrocene (Fc), methoxyphenol, and furfural conformers are discussed. It was discovered that the Fc IR spectroscopic band(s) below 500 cm−1 serve fingerprints for eclipsed (splitting 17 (471–488) cm−1) staggered is ~2 (459–461) cm−1) in gas phase. revealed phase dominance of (D5h) at very low temperatures changes to a mixture both when temperature increases. However, solvents CCl4, dominates room (300 K) due additional solvation energy. Intramolecular interactions organic compounds methoxyphenols (guaiacol (GUA) mequinol (MEQ)) furfural, ionization energies carbon 1s (core C1s), well valence binding energy spectra this purpose well. Hydrogen bonding alters C1s methoxy (C(7)) anti-syn anti-gauche GUA 292.65 291.91 eV, respectively. The trans cis MEQ conformers, on other hand, nearly degenerate, whereas their dipole moments significantly different: 2.66 Debye 0.63 trans-MEQ. Moreover, it found rotation around Cring–OH Cring–OCH3 bonds differ barrier height by ~0.50 kcalmol−1. Dyson orbital momentum profiles most different ionic states, 25a′ (0.35 eV) 3a′ (−0.33 eV), between trans-MEQ outer space (which measurable using electron spectroscopy (EMS)), exhibit quantitative differences. Finally, molecular switch from cis-furfural engages with small difference 0.74 kcal mol−1, however, calculated C(3)(–HO=C) site 0.105 eV (2.42 mol−1) NMR chemical shift same also significant; 7.58 ppm without hydrogen bonding.