The microwave spectrum, structure and dipole moment of aniline

Spectroscopic Investigation (FT-IR, FT-RAMAN, UV and NMR), NBO, NLO Analysis and Fukui Function of 2, 5-Dichloroaniline by DFT Calculations

“…The negative deviation of C2-C1-C6 (117•) and positive deviation of C1-C2-C3 (121°) from the normal value of 120° shows that the benzene ring is slightly distorted. The C-N bond distance of 1.3823 Å by B3LYP/ 6-311+G (d, p) method shows just 0.02 Å smaller than the experimental value of 1.402 Å, for Aniline [13]. This is probably due to the electron withdrawing property of chlorine.…”

“…The substitution of a halogen for hydrogen in benzene ring decreases the electron density at the ring carbon atom. To verify this, the C-H and C-Cl bond lengths were compared with the respective experimental values of Aniline and Nitro aniline [13]. The average values of bond lengths of C-C and C-H calculated by HF method are 1.387 and 1.074 Å, respectively.…”

Crystallographic studies and physicochemical properties of π-electron systems. XVI. The structure of N,N-diethyl-3,4-dinitroaniline: non-additivity of substituent effect on the geometry ofthe benzene ring

“…As a result %B 2 > %B 1 for both molecules of DDA. The C l-N1 bond length, 1.354A [corrected for libration by THMB6 (Trueblood, 1984)], is significantly shorter than the same bond in aniline [1.402 A (Lister, Tyler & Hog, 1974)] and almost of the same length as in p-nitroaniline (Colapietro, Domenicano, Marciante & Portalone, 1982) for which %Q = 40-4.…”

The experimental gas-phase structures of 1,3,5-trisilylbenzene and hexasilylbenzene and the theoretical structures of all benzenes with three or more silyl substituents

“…The CSiH 3 groups were modelled assuming local C 3v symmetry. The bond lengths were the average of C-C and Si-H, p 1 ,t h e difference between the two, p 2 ,S i -C ,p 3 and C-H, p 4 .T h e angle parameters consisted of the C-C-C angle (at the silyl substituent), p 5 , and the C-Si-H angle, p 6 .T h es i l y lt w i s t i n g parameter, p 7 , is defined as the clockwise rotation of all three silyl groups from an initial position in which one of the silyl hydrogens of each group lies in the plane of the ring and the molecule overall has C 3h symmetry. In the dynamic case, only six parameters were required to define the structure adequately.…”

“…Again, the CSiH 3 groups were assumed to have local C 3v symmetry. The bond length parameters were C-C, p 1 , Si-C, p 2 , and Si-H, p 3 , and bond angles were C-C-C, p 4 ,a n d H-Si-H, p 5 . Note that in D 3d symmetry the angles C-C-C may be less than 120…”