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

[21] Spectroscopic [FT-IR and FT-Raman] and theoretical [UV-Visible and NMR] analysis on α-Methylstyrene by DFT calculations
Karthikeyan, N.
Prince, J. Joseph
Ramalingam, S.
Periandy, S.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 143 : 107 - 119
[22] FT-IR and FT-Raman spectroscopies and DFT modelling of benzimidazolium salts
Malek, Kamilla
Puc, Agnieszka
Schroeder, Grzegorz
Rybachenko, Volodimir I.
Proniewicz, Leonard M.
CHEMICAL PHYSICS, 2006, 327 (2-3) : 439 - 451
[23] DFT, FT-IR AND FT-RAMAN INVESTIGATIONS OF 2-CHLORO-5-NITROBENZYL ALCOHOL
Ramachandran, S.
Velraj, G.
ROMANIAN JOURNAL OF PHYSICS, 2013, 58 (3-4): : 305 - 318
[24] DFT, FT-IR and FT-Raman investigations of 1-methy1-2-imidazolecarboxaldehyde
Polat, Turgay
Yurdakul, Senay
JOURNAL OF MOLECULAR STRUCTURE, 2013, 1053 : 27 - 37
[25] DFT, FT-Raman and FT-IR investigations of 5-o-tolyl-2-pentene
Parlak, Cemal
Bilge, Metin
Kalayci, Taner
Bardakci, Belgin
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 79 (05) : 1077 - 1083
[26] DFT analysis of P-nitrobenzotrifluoride - A combined study of experimental (FT-IR and FT-Raman) and theoretical calculations
Arivazhagan, M.
Rexalin, D. Anitha
Ilango, G.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 121 : 641 - 649
[27] Vibrational (FT-IR and FT-Raman) spectral investigations of 7-aminoflavone with density functional theoretical simulations
Erdogdu, Y.
Dereli, O.
Sajan, D.
Joseph, L.
Unsalan, O.
Gulluoglu, M. T.
MOLECULAR SIMULATION, 2012, 38 (04) : 315 - 325
[28] Spectroscopic (FT-IR, FT-Raman, FT-NMR and UV-Vis) investigation on benzil dioxime using quantum computational methods
Bakkiyaraj, D.
Periandy, S.
Xavier, S.
JOURNAL OF MOLECULAR STRUCTURE, 2016, 1108 : 33 - 45
[29] Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene
Govindarajan, M.
Ganasan, K.
Periandy, S.
Karabacak, M.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 79 (03) : 646 - 653
[30] FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate
Kanagathara, N.
Marchewka, M. K.
Drozd, M.
Renganathan, N. G.
Gunasekaran, S.
Anbalagan, G.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 112 : 343 - 350

← 1 2 3 4 5 →