Structure and vibrational analysis of 1-hydroxy naphthalene based on density functional theory calculations

被引：8

作者：

Krishnakumar, V. ^{[1
]}

Mathammal, R. ^{[2
]}

机构：

[1] Periyar Univ, Dept Phys, Salem 636011, India

[2] Sri Sarada Coll Women Autonomous, Dept Phys, Salem 636016, India

来源：

JOURNAL OF RAMAN SPECTROSCOPY | 2009年 / 40卷 / 11期

关键词：

1-hydroxy naphthalene; density functional theory; FTIR spectra; FT-Raman spectra; vibrational spectra; MOLECULAR-FORCE FIELDS; AB-INITIO; SPECTRA; URINE; DERIVATIVES; CONSTANTS; MOLVIB; RAMAN;

D O I：

10.1002/jrs.2305

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The solid phase mid-FTIR and FT-Raman spectra of 1-hydroxy naphthalene (HNP) were recorded in the regions 4000-400 and 4000-50 cm, respectively. The spectra were interpreted with the help of normal coordinate analysis following full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G** method and basis set combination. The results of the calculations were applied to simulate infrared and Raman spectra of the title compound which showed excellent agreement with the observed spectra. Copyright (C) 2009 John Wiley & Sons, Ltd.

引用

收藏

页码：1599 / 1604

页数：6

相关论文

共 50 条

[31] Vibrational spectroscopy and density functional theory analysis of 3-O-caffeoylquinic acid [J].

Mishra, Soni ;

Tandon, Poonam ;

Eravuchira, Pinkie J. ;

El-Abassy, Rasha M. ;

Materny, Arnulf .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 104 :358-367

[32] Density functional theory based calculations for high pressure research [J].

Winkler, Bjoern ;

Milman, Victor .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, 2014, 229 (02) :112-122

[33] Density functional calculations on the structural and vibrational properties of 1,4-diaminobutane [J].

Ozbay, Akif ;

Gozutok, Aysun .

JOURNAL OF MOLECULAR STRUCTURE, 2020, 1199

[34] Molecular Structure and Vibrational Assignment of α-Chloro Acetylacetone: A Density Functional Theory Study [J].

Jalbout, A. F. ;

Naseri, M. Ali ;

Fazli, M. ;

Raissi, H. ;

Rezaei, M. ;

Nowroozi, A. ;

De Leon, A. .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2009, 109 (07) :1481-1496

[35] Molecular Structure and Vibrational Spectroscopic Investigation of Secnidazole Using Density Functional Theory [J].

Mishra, Soni ;

Chaturvedi, Deepika ;

Tandon, Poonam ;

Gupta, V. P. ;

Ayala, A. P. ;

Honorato, S. B. ;

Siesler, H. W. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (01) :273-281

[36] Structural and vibrational properties of pentabromophenol and pentafluorophenol: A spectroscopic investigation using density functional theory [J].

Rao, P. Venkata Ramana ;

Srishailam, K. ;

Ravindranath, L. ;

Reddy, B. Venkatram ;

Rao, G. Ramana .

JOURNAL OF MOLECULAR STRUCTURE, 2019, 1180 :665-675

[37] Ab initio and density functional theory calculations of the dipole polarizabilities of ethene, benzene and naphthalene [J].

Millefiori, S ;

Alparone, A .

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1998, 422 :179-190

[38] Molecular structure, vibrational spectral studies of pyrazole and 3,5-dimethyl pyrazole based on density functional calculations [J].

Krishnakumar, V. ;

Jayamani, N. ;

Mathammal, R. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 79 (05) :1959-1968

[39] Comparative vibrational analysis of thyronine hormones using infrared and Raman spectroscopy and density functional theory calculations [J].

Alvarez, RMS ;

Farías, RN ;

Hildebrandt, P .

JOURNAL OF RAMAN SPECTROSCOPY, 2004, 35 (11) :947-955

[40] Anharmonic vibrational analysis of uracil by ab initio Hartree-Fock and density functional theory calculations [J].

Rasheed, Tabish ;

Ahmad, Shabbir ;

Afzal, S. M. ;

Rahimullah, K. .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 895 (1-3) :18-20

← 1 2 3 4 5 →