Benzthiazoline-2-thione (BTT) revisited: An experimental and theoretical endeavor to understand UV-spectra

被引：7

作者：

Bandyopadhyay, Prasanta ^{[1
]}

Bhattacharya, Barnali ^{[2
]}

Majhi, Koushik ^{[3
]}

Majee, Prakash ^{[1
]}

Sarkar, Utpal ^{[2
]}

Seikh, Md. Motin ^{[1
]}

机构：

[1] Visva Bharati, Dept Chem, Santini Ketan 731235, W Bengal, India

[2] Assam Univ, Dept Phys, Silchar 788011, Assam, India

[3] Visva Bharati, Integrated Sci Educ & Res Ctr, Santini Ketan 731235, W Bengal, India

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 686卷

关键词：

HETEROCYCLIC THIOAMIDES; ABSORPTION-SPECTRA; INFRARED-SPECTRA; DFT CALCULATIONS; SULFUR-COMPOUNDS; PROTON-TRANSFER; RAMAN-SPECTRA; 2-MERCAPTOBENZOTHIAZOLE; BENZOTHIAZOLE; COPPER;

D O I：

10.1016/j.cplett.2017.08.038

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：

Benzthiazoline-2-thione (BTT) and its derivatives are industrially and biologically important heterocyclic organic compounds. Here, we present both experimental and theoretical investigations. The IR and UV spectroscopic measurements unambiguously show the keto-enol tautomerization. Here, for the first time we report spectral changes of BTT in different solvents using quantum chemical calculations and hence reproduce both the hypsochromic and bathochromic shifts in the UV spectra which are sensitive to the nature of hydrogen bonding between solvent and BTT. Our calculations also reveal that the lowest energy transition is associated with a pi -> pi* rather than a n -> pi* transition suggested to explain experimental results. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：88 / 96

页数：9

共 46 条

[1]

Ahmad M.R., 2014, IRAQ J SCI, V55, P319

[2] Tautomeric conversion, vibrational spectra, and density functional studies on peripheral sulfur derivatives of benzothiazole and benzothiazoline isomers [J].

Altun, Ahmet ;

Kuliyev, Eziz ;

Aghatabay, Naz M. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2016, 152 :181-191

[3]

[Anonymous], 1996, COMPREHENSIVE HETERO, DOI DOI 10.1016/B978-008096518-5.00109-X

[4] Structural, vibrational, electronic investigations and quantum chemical studies of 2-amino-4-methoxybenzothiazole [J].

Arjunan, V. ;

Raj, Arushma ;

Santhanam, R. ;

Marchewka, M. K. ;

Mohan, S. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 102 :327-340

[5] FTIR, FT-Raman, FT-NMR, UV-visible and quantum chemical investigations of 2-amino-4-methylbenzothiazole [J].

Arjunan, V. ;

Sakiladevi, S. ;

Rani, T. ;

Mythili, C. V. ;

Mohan, S. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2012, 88 :220-231

[6] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[7] PROTON TRANSFER IN HYDROGEN BONDED SYSTEMS [J].

BELLAMY, LJ ;

ROGASCH, PE .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1960, 257 (1288) :98-108

[8] RILUZOLE PREVENTS MPTP-INDUCED PARKINSONISM IN THE RHESUS-MONKEY - A PILOT-STUDY [J].

BENAZZOUZ, A ;

BORAUD, T ;

DUBEDAT, P ;

BOIREAU, A ;

STUTZMANN, JM ;

GROSS, C .

EUROPEAN JOURNAL OF PHARMACOLOGY, 1995, 284 (03) :299-307

[9] Vibrational analysis of benzothiazoline-2-thione [J].

Böhlig, H ;

Ackermann, M ;

Billes, F ;

Kudra, M .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1999, 55 (13) :2635-2646

[10]

Burke K., 1998, ELECT DENSITY FUNCTI

← 1 2 3 4 5 →