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Molecular structure, vibrational spectroscopic, NBO, HOMO-LUMO and Mulliken analysis of 4-methyl-3-nitro benzyl chloride
被引:39
|作者:
Arivazhagan, M.
[1
]
Kavitha, R.
[2
]
机构:
[1] AA Govt Arts Coll, Dept Phys, Musiri 621201, TN, India
[2] Saranathan Coll Engn, Dept Phys, Tiruchirappalli 620012, TN, India
关键词:
FT-IR;
FT-Raman;
4-Methyl-3-nitrobenzylchloride;
HOMO-LUMO;
NBO;
ELECTRON-TRANSFER REACTION;
AB-INITIO CALCULATIONS;
BROMOBENZENE DERIVATIVES;
CHEMICAL-REACTIVITY;
ORTHO-CHLOROTOLUENE;
INFRARED-SPECTRA;
FORCE-CONSTANTS;
HARTREE-FOCK;
FT-RAMAN;
IR;
D O I:
10.1016/j.molstruc.2011.12.006
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
The FT-IR and FT-Raman spectra of 4-methyl-3-nitro benzyl chloride (MNBC) molecule have been recorded in the range of 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The molecular geometry and vibrational frequencies in the ground state are calculated using the DFT/B3LYP method with 6-311+G (d. p) and 6-311++G (d, p) basis sets. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. Most of the modes have wavenumbers in the expected range. The calculated HOMO-LUMO energy gap shows that charge transfer occur within the molecule. NBO analysis has been performed in order to elucidate charge transfers or conjugative interaction, the intra-molecule rehybridization and delocalization of electron density within the molecule. From the result of Mulliken population analysis, it is clear that the substitution of CH2Cl atoms in the aromatic ring leads to a redistribution of electron density. The total energy distribution (TED) has also been calculated for each mode of the vibration of the molecule. (C) 2011 Elsevier B.V. All rights reserved.
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页码:111 / 120
页数:10
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