DFT (LSDA, B3LYP and B3PW91) comparative vibrational spectroscopic analysis of α-acetonaphthone

被引：67

作者：

Govindarajan, M. ^{[1
]}

Ganasan, K. ^{[2
]}

Periandy, S. ^{[3
]}

Mohan, S. ^{[4
]}

机构：

[1] Avvaiyar Govt Coll Women, Dept Phys, Karaikal 609602, India

[2] TBML Coll, Dept Phys, Porayar 609307, India

[3] Tagore Arts Coll Women, Dept Phys, Pondicherry 605008, India

[4] PRIST Univ, Thanjavur 613403, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2010年 / 76卷 / 01期

关键词：

FT-IR; FT-Raman; alpha-Acetonaphthone; DFT; B3LYP; B3PW91; DENSITY-FUNCTIONAL THEORY; FREQUENCIES; SPECTRA; MODES;

D O I：

10.1016/j.saa.2010.02.029

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

FT-IR and FT-Raman spectra of alpha-acetonaphthone have been recorded and analyzed. The geometry, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) B3PW91/6-311G method and also a comparative studies between different levels and various basis sets combination. The scaled B3PW91/6-11G results are best, even though LSDA/6-311G wavenumbers are well in agreement before scaling. The complete vibrational assignments of wavenumbers are made on the basis of potential energy distribution (PED). The effects due to the substitutions of methyl group and carbon-oxygen bond are investigated. The results of the calculations are applied to simulated spectra of the title compound, which shows excellent agreement with observed spectra. Crown Copyright (C) 2010 Published by Elsevier B.V. All rights reserved.

引用

页码：12 / 21

页数：10

共 50 条

[1] Molecular structure and vibrational investigation of benzenesulfonic acid methyl ester using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) theory calculations
Babu, P. David Suresh
Periandy, S.
Mohan, S.
Ramalingam, S.
Jayaprakash, B. G.
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 78 (01) : 168 - 178
[2] Comparative study of DFT/B3LYP, B3PW91, and HSEH1PBE methods applied to molecular structures and spectroscopic and electronic properties of flufenpyr and amipizone
Avci, D.
Bahceli, S.
Tamer, O.
Atalay, Y.
[J]. CANADIAN JOURNAL OF CHEMISTRY, 2015, 93 (10) : 1147 - 1156
[3] Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP and B3PW91) analysis on the structure of 2-amino pyridine
Ramalingam, S.
Periandy, S.
Mohan, S.
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2010, 77 (01) : 73 - 81
[4] Molecular Docking and Comparative Vibrational Spectroscopic Analysis, HOMO-LUMO, Polarizabilities, and Hyperpolarizabilities of N-(4-Bromophenyl)-4-Nitrobenzamide by Different DFT (B3LYP, B3PW91, and MPW1PW91) Methods
Dwivedi, Apoorva
Kumar, Abhishek
[J]. POLYCYCLIC AROMATIC COMPOUNDS, 2021, 41 (02) : 387 - 399
[5] FT-IR and FT-Raman, UV spectroscopic investigation of 1-bromo-3-fluorobenzene using DFT (B3LYP, B3PW91 and MPW91PW91) calculations
Mahadevan, D.
Periandy, S.
Karabacak, M.
Ramalingam, S.
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 82 (01) : 481 - 492
[6] Density functional B3LYP and B3PW91 studies of the properties of four cyclic organodiboranes with tetramethylene fragments
Salavati-Niasari, M.
Mirsattari, S. N.
Monajjemi, M.
Hamadanian, M.
[J]. JOURNAL OF STRUCTURAL CHEMISTRY, 2010, 51 (03) : 437 - 443
[7] Density functional B3LYP and B3PW91 studies of the properties of four cyclic organodiboranes with tetramethylene fragments
M. Salavati-Niasari
S. N. Mirsattari
M. Monajjemi
M. Hamadanian
[J]. Journal of Structural Chemistry, 2010, 51 : 437 - 443
[8] Vibrational spectroscopy [FTIR and FTRaman] investigation, computed vibrational frequency analysis and IR intensity and Raman activity peak resemblance analysis on 4-chloro 2-methylaniline using HF and DFT [LSDA, B3LYP and B3PW91] calculations
Ramaingam, S.
Periandy, S.
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 78 (03) : 1149 - 1161
[9] Vibrational spectroscopic (FTIR and FTRaman) investigation using ab initio (HF) and DFT (LSDA and B3LYP) analysis on the structure of Toluic acid
Babu, P. David Suresh
Periandy, S.
Ramalingam, S.
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 78 (04) : 1321 - 1328
[10] Molecular structure, vibrational investigation of 2-chloro-α-α-α-trifluoro-3,5-dinitrotoluene using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) and UV-Vis absorption spectra in organic solvents: A IEF-PCM/TD-DFT study
Gayathri, R.
Arivazhagan, M.
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 123 : 309 - 326

← 1 2 3 4 5 →