Photoelectron spectra and electronic structure of nitrogen analogues of boron β-diketonates

被引:5
作者
Tikhonov, Sergey A. [1 ]
Vovna, Vitaliy I. [1 ]
Borisenko, Aleksandr V. [2 ]
机构
[1] Far Eastern Fed Univ, 8 Sukhanova St, Vladivostok 690950, Russia
[2] Russian Customs Acad, Vladivostok Branch, 16v Strelkovaya St, Vladivostok 690034, Russia
关键词
Electronic structure; Chelate complexes; Boron beta-diketonates; Nitrogen analogues; Photoelectron spectroscopy; Density functional theory; QUANTUM-CHEMICAL CALCULATIONS; DENSITY-FUNCTIONAL THEORY; SHAM ORBITAL ENERGIES; KOHN-SHAM; ORGANOBORON COMPOUNDS; ABSORPTION-SPECTRA; CYCLIC-COMPOUNDS; EXCITED-STATES; COMPLEXES; DIFLUORIDE;
D O I
10.1016/j.molstruc.2016.02.075
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
The electronic structure of the valence levels of seven nitrogen-containing boron complexes was investigated using methods of ultraviolet photoelectron spectroscopy and density functional theory. The ionization energies of pi- and sigma-levels were obtained from photoelectron spectra. The electronic structure of nitrogen-containing compounds was compared with the electronic structure of beta-diketonates. It was shown the influence of various substituents on carbon and nitrogen atoms of six-membered ring on the electronic structure of complexes. The changes in the electronic structure after the substitution of atoms in condensed cycles have been identified. In order to compare the experimental vertical ionization energies IEi with Kohn-Sham orbital energies epsilon(i) we used the analogue of Koopmans theorem and average amendment to the orbital energy of the electrons ((delta) over bar (i)). For 26 electronic levels of seven studied complexes, the calculated values are in good accordance with experimental energy intervals between electron levels. (C) 2016 Elsevier B.V. All rights reserved.
引用
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页码:1 / 7
页数:7
相关论文
共 57 条
[1]   Syntheses and photophysical properties of BF2 complexes of curcumin analogues [J].
Bai, Guifeng ;
Yu, Changjiang ;
Cheng, Chi ;
Hao, Erhong ;
Wei, Yun ;
Mu, Xiaolong ;
Jiao, Lijuan .
ORGANIC & BIOMOLECULAR CHEMISTRY, 2014, 12 (10) :1618-1626
[2]   Identification of a novel boron-containing antibacterial agent (AN0128) with anti-inflammatory activity, for the potential treatment of cutaneous diseases [J].
Baker, Stephen J. ;
Akama, Tsutomu ;
Zhang, Yong-Kang ;
Sauro, Vittorio ;
Pandit, Chetan ;
Singh, Rajeshwar ;
Kully, Maureen ;
Khan, Jehangir ;
Plattner, Jacob J. ;
Benkovic, Stephen J. ;
Lee, Ving ;
Maples, Kirk R. .
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2006, 16 (23) :5963-5967
[3]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[4]   Reduction of (Formazanate)boron Difluoride Provides Evidence for an N-Heterocyclic B(I) Carbenoid Intermediate [J].
Chang, Mu-Chieh ;
Otten, Edwin .
INORGANIC CHEMISTRY, 2015, 54 (17) :8656-8664
[5]   Optical Signatures of OBO Fluorophores: A Theoretical Analysis [J].
Chibani, Siwar ;
Charaf-Eddin, Azzam ;
Mennucci, Benedetta ;
Le Guennic, Boris ;
Jacquemin, Denis .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (02) :805-815
[6]   Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials [J].
Chong, DP ;
Gritsenko, OV ;
Baerends, EJ .
JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (05) :1760-1772
[7]  
Czerney P., 1987, Ger. East., Patent No. [DD 265266, CA 112 (45278), 265266]
[8]   Asymmetrical aza-boron-dipyridomethene derivatives with large Stokes shifts: synthesis and spectroscopic properties [J].
Deng, Yuan ;
Cheng, Yuan-yuan ;
Liu, Hui ;
Mack, John ;
Lu, Hua ;
Zhu, Long-guan .
TETRAHEDRON LETTERS, 2014, 55 (28) :3792-3796
[9]   ORGANOBORON COMPOUNDS .389. SYNTHESIS OF CYCLIC-COMPOUNDS OF 4-COORDINATED BORON FROM 2-AMINOTHIAZOLE AND ORGANOBORANES [J].
DOROKHOV, VA ;
ZOLOTAREV, BM ;
MIKHAILOV, BM .
BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1981, 30 (04) :649-653
[10]   ORGANOBORON COMPOUNDS .374. CYCLIC-COMPOUNDS OF THE CHELATE TYPE FROM 2-PYRIDYLAMINOBORANES AND 2-PYRIMIDINYLAMINOBORANES AND DICYCLOHEXYLCARBODIIMIDE [J].
DOROKHOV, VA ;
LAVRINOVICH, LI ;
MIKHAILOV, BM .
BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1980, 29 (03) :481-485