SOLVENT EFFECTS ON MOLECULAR GEOMETRIES AND ISOMERIZATION PROCESSES - A STUDY OF PUSH-PULL ETHYLENES IN SOLUTION

被引：81
|
作者：
PAPPALARDO, RR
MARCOS, ES
RUIZLOPEZ, MF
RINALDI, D
RIVAIL, JL
机构：
[1] UNIV SEVILLA, FAC QUIM, DEPT QUIM FIS, E-41012 SEVILLE, SPAIN
[2] UNIV NANCY 1, CHIM THEOR LAB, URA 510, F-54506 VANDOEUVRE LES NANCY, FRANCE
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1993年 / 115卷 / 09期
关键词：
D O I：
10.1021/ja00062a043
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A detailed study of enamines substituted (H2NC(H)=C(H)R) by an electron acceptor group (R = NO2, CN, CHO) in solution has been performed by using the self-consistent reaction field (SCRF) approach. The solvent effects on the E-Z equilibrium as well as on the barriers to internal rotation are in agreement with the known experimental data. Consideration of the electronic wave function allows a detailed analysis of the solvent effects. The polarization of the solute under the influence of the solvent as well as the modifications of its geometry are far from being negligible. Preliminary attempts to estimate electron correlation effects have also been evaluated, and they appear less important than the former effects.
引用
收藏
页码：3722 / 3730
页数：9
相关论文
共 50 条
  • [41] Biomechanical study of the final push-pull in archery
    Leroyer, P.
    Van Hoecke, J.
    Helal, J. N.
    [J]. JOURNAL OF SPORTS SCIENCES, 1993, 11 (01) : 63 - 69
  • [42] Coronenes with push-pull geometries from macrocycle-forming Perkin condensations
    Soliman, Luc
    Ramassamy, Elsa
    Dujarric, Katia
    Naulet, Guillaume
    Dechambenoit, Pierre
    Bock, Harald
    Durola, Fabien
    [J]. CHEMICAL COMMUNICATIONS, 2024, 60 (33) : 4439 - 4442
  • [43] Enhancement of molecular polarizabilities by the push-pull mechanism: A DFT study of substituted hexatriene
    Labidi, N. S.
    Djebaili, A.
    [J]. MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2010, 169 (1-3): : 28 - 32
  • [44] Electroabsorption spectra of push-pull porphyrins in solution and in solid films
    Awasthi, Kamlesh
    Hsu, Hung-Yu
    Chiang, Hung-Chu
    Mai, Chi-Lun
    Yeh, Chen-Yu
    Diau, Eric Wei-Guang
    Ohta, Nobuhiro
    [J]. JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 2015, 19 (1-3) : 527 - 534
  • [45] Solvent Effects on Chemical Exchange in a Push-Pull Ethylene as Studied by NMR and Electronic Structure Calculations
    Ababneh-Khasawneh, Maysoon
    Fortier-McGill, Blythe E.
    Occhionorelli, Marzia E.
    Bain, Alex D.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (26): : 7531 - 7537
  • [46] Solvent dependent photoswitching and emission of diarylethenes with a π-conjugated push-pull system
    Glebov, Evgeni M.
    Semionova, Veronica V.
    Lazareva, Sofia K.
    Smolentsev, Artem B.
    Fedunov, Roman G.
    Shirinian, Valerii Z.
    Lvov, Andrey G.
    [J]. JOURNAL OF LUMINESCENCE, 2022, 241
  • [47] Ellipsometric measurements of the polarizability anisotropies of push-pull molecules in solution
    Fort, A
    Muller, J
    Cregut, O
    Mager, L
    Vola, JP
    Barzoukas, M
    [J]. JOURNAL OF APPLIED PHYSICS, 1998, 83 (06) : 2888 - 2893
  • [48] Optical spectra of push-pull chromophores in solution: A simple model
    Painelli, A
    Terenziani, F
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (47): : 11041 - 11048
  • [49] Solvent and vibrational effects on linear and non-linear spectral properties of push-pull chromophores
    Painelli, A
    Terenziani, F
    [J]. SYNTHETIC METALS, 2000, 109 (1-3) : 229 - 233
  • [50] Vibronic effects on solvent dependent linear and nonlinear optical properties of push-pull chromophores: Julolidinemalononitrile
    Moran, AM
    Egolf, DS
    Blanchard-Desce, M
    Kelley, AM
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (06): : 2542 - 2555
12345