Intermolecular hydrogen bonding, structural and vibrational assignments of 2, 3, 4, 5-tetrafluorobenzoic acid using density functional theory

被引：6

作者：

Subhapriya, G. ^{[1
]}

Kalyanaraman, S. ^{[1
]}

Surumbarkuzhali, N. ^{[2
]}

Vijayalakshmi, S. ^{[1
]}

Krishnakumar, V. ^{[3
]}

Gandhimathi, S. ^{[4
]}

机构：

[1] Sri Paramakalyani Coll, PG & Res Dept Phys, Alwarkurichi 627412, India

[2] Govt Arts Coll Autonomous, Dept Phys, Salem 636007, India

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

[4] Sri Paramakalyani Coll, Dept Chem, Alwarkurichi 627412, India

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2017年 / 1128卷

关键词：

Tetrafluorobenzoic acid; DFT; FTIR; Raman; Intermolecular hydrogen bonding; AB-INITIO; MOLECULAR GEOMETRIES; FORCE-CONSTANTS; SPECTRA; RAMAN; FIELDS; IR;

D O I：

10.1016/j.molstruc.2016.09.018

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 conformational study of the 2,3,4,5 tetrafluorobenzoic acid molecule (TFBA) was performed by density functional theory (DFT) using B3LYP functional with 6-311++G(d,p) basis set. Vibrational frequencies were calculated at the same level of theory for the optimized stable structure. The existence of hydrogen bonding was predicted through experimental FTIR spectrum and interpreted with the formation of dimer structure. The natural bond orbital (NBO) analysis and molecular electrostatic potential (MEP) were made on DFT/B3LY13/6-311++G(d,p) level for an extensive analysis on hydrogen bonding. The calculated vibrational frequencies of TFBA monomer were compared with experimental frequencies and were found to be in good agreement. Intermolecular hydrogen bonding energy has also been calculated by topological study. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：534 / 543

页数：10

共 40 条

[11] A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment [J].

Garza, Alejandro J. ;

Osman, Osman Ibrahim ;

Wazzan, Nuha Ahmed ;

Khan, Sher Bahadar ;

Asiri, Abdullah Mohamed ;

Scuseria, Gustavo E. .

THEORETICAL CHEMISTRY ACCOUNTS, 2014, 133 (04) :1-8

[12]

George S., 2001, Infrared Characteristic Group Frequencies, V3rd

[13] Hydrogen-bonds in molecular solids - from biological systems to organic electronics [J].

Glowacki, Eric Daniel ;

Irimia-Vladu, Mihai ;

Bauer, Siegfried ;

Sariciftci, Niyazi Serdar .

JOURNAL OF MATERIALS CHEMISTRY B, 2013, 1 (31) :3742-3753

[14] Structural conformation and vibrational spectroscopic studies of 2,6-bis(p-N,N-dimethyl benzylidene) cyclohexanone using density functional theory [J].

James, C. ;

Raj, A. Amal ;

Reghunathan, R. ;

Jayakumar, V. S. ;

Joe, I. Hubert .

JOURNAL OF RAMAN SPECTROSCOPY, 2006, 37 (12) :1381-1392

[15] Revealing Noncovalent Interactions [J].

Johnson, Erin R. ;

Keinan, Shahar ;

Mori-Sanchez, Paula ;

Contreras-Garcia, Julia ;

Cohen, Aron J. ;

Yang, Weitao .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (18) :6498-6506

[16] FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid [J].

Karabacak, M. ;

Cinar, Z. ;

Kurt, M. ;

Sudha, S. ;

Sundaraganesan, N. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 85 (01) :179-189

[17] Structural and spectroscopic characterization of 2,3-difluorobenzoic acid and 2,4-difluorobenzoic acid with experimental techniques and quantum chemical calculations [J].

Karabacak, Mehmet ;

Cinar, Zeliha ;

Cinar, Mehmet .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 79 (05) :1511-1519

[18]

Katritzky A.R., 2010, HDB HETEROCYCLIC CHE, V3rd

[19] VIBRATIONAL-SPECTRA OF MONOTHIOCARBAMATES .2. IR AND RAMAN-SPECTRA, VIBRATIONAL ASSIGNMENT, CONFORMATIONAL-ANALYSIS AND AB-INITIO CALCULATIONS OF S-METHYL-N, N-DIMETHYLTHIOCARBAMATE [J].

KERESZTURY, G ;

HOLLY, S ;

BESENYEI, G ;

VARGA, J ;

WANG, AY ;

DURIG, JR .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1993, 49 (13-14) :2007-2026

[20]

Keresztury G., 2002, RAMAN SPECTROSCOPY T, V1, P55

← 1 2 3 4 →