Theoretical (DFT) and experimental (FT-IR, FT-Raman, FT-NMR) investigations on 7-Acetoxy-4-(bromomethyl)coumarin

被引：3

作者：

Erdogdu, Y. ^{[1
]}

Saglam, S. ^{[2
]}

Dereli, O. ^{[3
]}

机构：

[1] Ahi Evran Univ, Dept Phys, TR-40040 Kirsehir, Turkey

[2] Gazi Univ, Dept Phys, TR-06100 Ankara, Turkey

[3] Necmettin Erbakan Univ, Dept Phys, TR-42090 Meram, Konya, Turkey

来源：

OPTICS AND SPECTROSCOPY | 2015年 / 119卷 / 03期

关键词：

BOND ORBITAL ANALYSIS; VIBRATIONAL-SPECTRA; MOLECULAR-STRUCTURE; AB-INITIO; ASSIGNMENTS; NBO;

D O I：

10.1134/S0030400X15090076

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

An analysis of the results of the structural and spectroscopic studies of 7-Acetoxy-4-(bromomethyl) coumarin (7A4BMC) molecule were performed by FT-IR, FT-Raman, FT-NMR and quantum chemical calculations. The FT-IR and FT-Raman spectra of 7A4BMC were recorded in the 400-4000 and 50-3500 cm(-1) region, respectively. The molecular conformations of 7A4BMC were computed at the B3LYP/6-311++G(d,p) level of theory. Molecular structure and spectral calculations were calculated by means of B3LYP with 6-311++G(d,p), cc-pVDZ and cc-pVTZ basis sets. The whole vibrational characteristics of the 7A4BMC molecule are given.

引用

页码：411 / 423

页数：13

共 50 条

[31] NBO, HOMO-LUMO, UV, NLO, NMR and vibrational analysis of veratrole using FT-IR, FT-Raman, FT-NMR spectra and HF-DFT computational methods
Suvitha, A.
Periandy, S.
Gayathri, P.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 138 : 357 - 369
[32] FT-IR, FT-Raman and theoretical NBO, NLO and MESP analysis of 4-bromoveratrole by ab-initio HF and DFT methods
Arivazhagan, M.
Kavitha, R.
INDIAN JOURNAL OF PURE & APPLIED PHYSICS, 2012, 50 (10) : 709 - 718
[33] DFT, FT-IR, FT-Raman and Vibrational Studies of 3-Methoxyphenyl Boronic Acid
Patil, N. R.
Hiremath, Sudhir. M.
Hiremath, C. S.
2ND INTERNATIONAL CONFERENCE ON CONDENSED MATTER AND APPLIED PHYSICS (ICC-2017), 2018, 1953
[34] DFT, FT-Raman, FT-IR, solution and solid state NMR studies of 2,4-dimethoxyphenylboronic acid
Alver, Ozgur
COMPTES RENDUS CHIMIE, 2011, 14 (05) : 446 - 455
[35] Spectroscopic (FT-IR, FT-Raman and NMR) and NBO analysis of 3, 4-dimethylanisole by density functional method
Manimaran, S.
Sambathkumar, K.
Rajkamal, N.
Venkatachalapathy, M.
Chandrasekaran, K.
INDIAN JOURNAL OF PURE & APPLIED PHYSICS, 2019, 57 (04) : 236 - 249
[36] DFT, FT-Raman, FT-IR, liquid and solid state NMR studies of 2,6-dimethoxyphenylboronic acid
Alver, Oezguer
Parlak, Cemal
VIBRATIONAL SPECTROSCOPY, 2010, 54 (01) : 1 - 9
[37] The spectroscopic properties of anticancer drug Apigenin investigated by using DFT calculations, FT-IR, FT-Raman and NMR analysis
Mariappan, G.
Sundaraganesan, N.
Manoharan, S.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 95 : 86 - 99
[38] FT-IR and FT-Raman vibrational spectra and molecular structure investigation of nicotinamide: A combined experimental and theoretical study
Ramalingam, S.
Periandy, S.
Govindarajan, M.
Mohan, S.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2010, 75 (05) : 1552 - 1558
[39] An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach
Erdogdu, Y.
Saglam, S.
Gulluoglu, M. T.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 146 : 88 - 96
[40] FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H-imidazole
Erdogdu, Y.
Manimaran, D.
Gulluoglu, M. T.
Amalanathan, M.
Joe, I. Hubert
Yurdakul, S.
OPTICS AND SPECTROSCOPY, 2013, 114 (04) : 525 - 536

← 1 2 3 4 5 →