Quantum-chemical studies of dimethylformamide 1: 1 complexes with phosphoric acid

被引：13
|
作者：
Krest'yaninov, M. A. [1 ]
Kiselev, M. G. [1 ]
Safonova, L. P. [1 ]
机构：
[1] Russian Acad Sci, Krestov Inst Solut Chem, Ivanovo 153045, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 86卷 / 12期
基金：
俄罗斯基础研究基金会;
关键词：
phosphoric acid; dimethylformamide; stabilization energy; hydrogen bond; proton; N; N-DIMETHYLFORMAMIDE; DENSITY; THERMOCHEMISTRY; LIQUID;
D O I：
10.1134/S0036024412120126
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 structures of two phosphoric acid conformations, dimethylformamide (DMFA), four protonated DMFA forms, and nine DMFA-H3PO4 complexes in which the proton acceptor is a oxygen or nitrogen atom of the DMFA molecule are optimized by DFT/B3LYP using the 6-31++G(d, p) basis set. The structural changes in DMFA that occur upon its protonation are discussed. The stabilization energy and transferred charge values upon the formation of a hydrogen bond are calculated for all of the studied complexes by means of NBO analysis. The potential energy surface is scanned to study the possibility of proton transfer.
引用
收藏
页码：1847 / 1854
页数：8
相关论文
共 50 条
  • [21] QUANTUM-CHEMICAL STUDIES OF PYROPHOSPHATE HYDROLYSIS
    COLVIN, ME
    EVLETH, E
    AKACEM, Y
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (15) : 4357 - 4362
  • [22] Quantum-Chemical Studies on TATB Processes
    Patil, R. S.
    Radhakrishnan, S.
    Jadhav, P. M.
    Ghule, V. D.
    Soman, T.
    JOURNAL OF ENERGETIC MATERIALS, 2010, 28 (02) : 98 - 113
  • [23] QUANTUM-CHEMICAL STUDIES OF ACID SITES IN ZEOLITE ZSM-5
    REDONDO, A
    HAY, PJ
    JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (45): : 11754 - 11761
  • [24] QUANTUM-CHEMICAL CALCULATION OF THE GEOMETRY OF 1-VINYLAZOLES
    DANOVICH, DK
    VORONOV, VK
    ZAKZHEVSKII, VG
    DOMNINA, ES
    JOURNAL OF STRUCTURAL CHEMISTRY, 1986, 27 (04) : 658 - 659
  • [25] Quantum-Chemical Calculation of Reimination of 1,2-Ditert-Butylethanediimine with Aminoacetic Acid
    A. V. Ryabykh
    O. A. Maslova
    S. A. Beznosyuk
    M. V. Chikina
    Technical Physics Letters, 2022, 48 : 220 - 224
  • [26] QUANTUM-CHEMICAL SEMIEMPIRICAL CALCULATIONS OF 1-METHYLSILATRANE
    GRABOVSKAYA, ZE
    KLIMENKO, NM
    KARTSEV, GN
    JOURNAL OF STRUCTURAL CHEMISTRY, 1987, 28 (06) : 840 - 845
  • [27] Quantum-Chemical Calculation of Reimination of 1,2-Ditert-Butylethanediimine with Aminoacetic Acid
    Ryabykh, A., V
    Maslova, O. A.
    Beznosyuk, S. A.
    Chikina, M., V
    TECHNICAL PHYSICS LETTERS, 2022, 48 (04) : 220 - 224
  • [28] Aquaperoxovanadium(V) complexes: Quantum-chemical study
    A. A. Markov
    S. P. Dolin
    N. I. Moiseeva
    A. E. Gekhman
    I. I. Moiseev
    Russian Journal of Inorganic Chemistry, 2011, 56
  • [29] QUANTUM-CHEMICAL STUDIES OF THE PYRROLE-WATER AND PYRIDINE-WATER COMPLEXES
    MARTOPRAWIRO, MA
    BACSKAY, GB
    MOLECULAR PHYSICS, 1995, 85 (03) : 573 - 585
  • [30] Quantum-chemical investigation of nitrosonium complexes of complementary pair 1-methylcytosine-9-methylguanine
    Andreev, R. V.
    Borodkin, G. I.
    Shubin, V. G.
    RUSSIAN JOURNAL OF ORGANIC CHEMISTRY, 2015, 51 (05) : 664 - 669
12345