FT-IR and FT-Raman spectra, MEP and HOMO-LUMO of 2,5-dichlorobenzonitrile: DFT study

被引：32

作者：

Palafox, M. Alcolea ^{[1
]}

Bhat, Daisy ^{[2
]}

Goyal, Yasha ^{[2
]}

Ahmad, Shabbir ^{[3
]}

Joe, I. Hubert ^{[4
]}

Rastogi, V. K. ^{[2
,5
]}

机构：

[1] Univ Complutense, Fac Ciencias Quim, Dept Quim Fis 1, E-28040 Madrid, Spain

[2] RD Fdn Grp Inst, Modinagar, Ghaziabad, India

[3] Aligarh Muslim Univ, Dept Phys, Aligarh 202002, Uttar Pradesh, India

[4] Mar Ivanios Coll, Dept Phys, Thiruvananthapuram 6959015, Kerala, India

[5] Indian Spect Soc, Old Kavinagar 201002, Ghaziabad, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2015年 / 136卷

关键词：

Dichlorobenzonitrile; IR; Raman; DFT; Scaling wavenumbers; NORMAL-COORDINATE ANALYSIS; AB-INITIO CALCULATIONS; DENSITY-FUNCTIONAL THEORY; VIBRATIONAL-SPECTRA; MOLECULAR-STRUCTURE; SPECTROSCOPIC INVESTIGATIONS; 1ST HYPERPOLARIZABILITY; ATOMIC CHARGES; FORCE-FIELDS; LASER RAMAN;

D O I：

10.1016/j.saa.2014.09.058

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The experimental FT-IR and FT-Raman spectra of 2,5-dichlorobenzonitrile molecule were recorded at room temperature, and the results compared with quantum chemical theoretical values using MP2 and DFT methods. Molecular geometry, vibrational wavenumbers and thermodynamic parameters were calculated. With the help of specific scaling procedures for the computed wavenumbers, the experimentally observed FTIR and FT-Raman bands were analyzed and assigned to different normal modes of the molecule. Most of the modes have wavenumbers in the expected range and the error obtained was in general very low. Several general conclusions were deduced. The NBO analysis has been done and Molecular Electrostatic Potential (MEP) has been plotted. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：464 / 472

页数：9

共 54 条

[1] Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile [J].

Agarwal, Parag ;

Bee, Saba ;

Gupta, Archana ;

Tandon, Poonam ;

Rastogi, V. K. ;

Mishra, Soni ;

Rawat, Poonam .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 121 :464-482

[2] Quantum chemical and spectroscopic investigations of 3-methyladenine [J].

Alam, Mohammad Jane ;

Ahmad, Shabbir .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 128 :653-664

[3] Molecular structure, anharmonic vibrational analysis and electronic spectra of o-, m-, p-iodonitrobenzene using DFT calculations [J].

Alam, Mohammad Jane ;

Ahmad, Shabbir .

JOURNAL OF MOLECULAR STRUCTURE, 2014, 1059 :239-254

[4] Anharmonic vibrational studies of L-aspartic acid using HF and DFT calculations [J].

Alam, Mohammad Jane ;

Ahmad, Shabbir .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 96 :992-1004

[5] FT-IR, FT-Raman spectra and other molecular properties of 3,5-dichlorobenzonitrile: A DFT study [J].

Alcolea Palafox, M. ;

Jothy, V. Bena ;

Singhal, Surabhi ;

Joe, I. Hubert ;

Kumar, Satendra ;

Rastogi, V. K. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 116 :509-517

[6]

[Anonymous], PERSPECTIVES MODERN

[7] Vibrational spectroscopic investigations, first hyperpolarizability, HOMO-LUMO and NMR analyzes of p-fluorobenzonitrile [J].

Arivazhagan, M. ;

Meenakshi, R. ;

Prabhakaran, S. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 102 :59-65

[8] Quantum chemical studies and vibrational analysis of 4-acetyl benzonitrile, 4-formyl benzonitrile and 4-hydroxy benzonitrile - A comparative studyo168 [J].

Arjunan, V. ;

Carthigayan, K. ;

Periandy, S. ;

Balamurugan, K. ;

Mohan, S. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 98 :156-169

[9]

CARPENTER JE, 1988, J MOL STRUC-THEOCHEM, V46, P41, DOI 10.1016/0166-1280(88)80248-3

[10] MICROWAVE SPECTRA OF ISOTOPIC BENZONITRILES - REFINED MOLECULAR STRUCTURE OF BENZONITRILE [J].

CASADO, J ;

NYGAARD, L ;

SORENSEN, GO .

JOURNAL OF MOLECULAR STRUCTURE, 1971, 8 (1-2) :211-&

← 1 2 3 4 5 6 →