Vibrational spectroscopic study and NBO analysis on bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane using DFT method

被引：50
|
作者：
Subashchandrabose, S. [1 ]
Krishnan, Akhil R. [1 ]
Saleem, H. [1 ]
Parameswari, R. [1 ]
Sundaraganesan, N. [2 ]
Thanikachalam, V. [3 ]
Manikandan, G. [3 ]
机构：
[1] Annamalai Univ, Dept Phys, Chidambaram 608002, Tamil Nadu, India
[2] Annamalai Univ, Dept Phys Engg, Chidambaram 608002, Tamil Nadu, India
[3] Annamalai Univ, Dept Chem, Chidambaram 608002, Tamil Nadu, India
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2010年 / 77卷 / 04期
关键词：
Triazole derivative; FT-IR; FT-Raman; NBO analysis; HOMO; LUMO; AB-INITIO HF; MOLECULAR-STRUCTURE; MILD-STEEL; SPECTRA; LIGANDS; 4-AMINO-1,2,4-TRIAZOLE; DERIVATIVES; COMPLEXES; CORROSION; PYRIDINE;
D O I：
10.1016/j.saa.2010.08.023
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra. NBO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl) methane (BAMTM). The FT-Raman and FT-IR spectra of BAMTM were recorded in the solid phase. The molecular geometry, harmonic vibrational frequencies and bonding features of BAMTM in the ground state have been calculated by using density functional method (B3LYP) with standard 6-31G(d, p) basis set. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally the theoretical spectrograms for FT-IR and FT-Raman spectra of the title molecule have been constructed which show good agreement with recorded spectra. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：877 / 884
页数：8
相关论文
共 50 条
  • [1] Synthesis and comparison of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)butane using DFT study
    Subashchandrabose, S.
    Krishnan, Akhil. R.
    Saleem, H.
    Kavitha, S.
    Thanikachalam, V.
    Manikandan, G.
    JOURNAL OF MOLECULAR STRUCTURE, 2011, 996 (1-3) : 1 - 11
  • [2] A facile synthesis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)alkanes and bis(5-mercapto-4H-1,2,4-triazol-3-yl)alkanes
    Xu, PF
    Sun, XW
    Zhang, LM
    Zhang, ZY
    JOURNAL OF CHEMICAL RESEARCH, 1999, (02) : 170 - 171
  • [3] Synthesis and spectral characterization of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane
    Subashchandrabose, S.
    Thanikachalam, V.
    Manikandan, G.
    Saleem, H.
    Erdogdu, Y.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2016, 157 : 96 - 103
  • [4] Heterocyclization and functionalization of 1,2-bis-(4-amino-5-mercapto-1,2,4-triazol-3-yl)benzene
    Reda A. Haggam
    Research on Chemical Intermediates, 2015, 41 : 1135 - 1148
  • [5] Heterocyclization and functionalization of 1,2-bis-(4-amino-5-mercapto-1,2,4-triazol-3-yl)benzene
    Haggam, Reda A.
    RESEARCH ON CHEMICAL INTERMEDIATES, 2015, 41 (02) : 1135 - 1148
  • [6] KINETICS OF THERMAL DECOMPOSITION OF BIS(4-AMINO-5-MERCAPTO-1,2,4-TRIAZOL-3-YL)METHANE (BAMTM) UNDER NON-ISOTHERMAL CONDITION
    Manikandan, G.
    Jayabharathi, J.
    Rajarajan, G.
    Thanikachalam, V.
    OXIDATION COMMUNICATIONS, 2011, 34 (03): : 684 - 700
  • [7] The synthesis of triazolothiadiazines and thiadiazoles from 1,2-bis-(4-amino-5-mercapto-1,2,4-triazol-3-yl)-ethanol and ethane
    Moustafa, A. H.
    Haggam, R. A.
    Younes, M. E.
    El Ashry, E. S. H.
    PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2006, 181 (10) : 2361 - 2371
  • [8] Synthesis, Characterization and Biological Activity Evaluation of Some 1,N-bis-(4-amino-5-mercapto-1,2,4-triazol-3-yl) Alkanes
    Alexa, Andreea-Anda
    Bercean, Vasile-Nicolae
    Boncea, Sabina Elena
    Ledeti, Adriana
    Badea, Valentin
    Ridichie, Amalia
    Motoc, Marilena
    Ledeti, Ionut
    APPLIED SCIENCES-BASEL, 2024, 14 (14):
  • [9] Studies on some N-bridged heterocycles derived from bis-[4-amino-5-mercapto-1,2,4-triazol-3-yl] alkanes
    Holla, BS
    Gonsalves, R
    Shenoy, S
    FARMACO, 1998, 53 (8-9): : 574 - 578
  • [10] FT-IR, FT-Raman, NMR spectral analysis and theoretical NBO, HOMO-LUMO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)ethane by ab initio HF and DFT methods
    Subashchandrabose, S.
    Krishnan, Akhil R.
    Saleem, H.
    Thanikachalam, V.
    Manikandan, G.
    Erdogdu, Yusuf
    JOURNAL OF MOLECULAR STRUCTURE, 2010, 981 (1-3) : 59 - 70
12345