G2(MP2) molecular orbital study of the substituent effect in the H3BPH3-nFn (n=0-3) donor-acceptor complexes

被引：18

作者：

Anane, H

Jarid, A

Boutalib, A

Nebot-Gil, I

Tomás, F

机构：

[1] Univ Cadi Ayyad, Dept Chim, Fac Sci Semlalia, Marrakech, Morocco

[2] Univ Valencia, Dept Quim Fis, E-46100 Valencia, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 324卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(00)00586-8

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 complexation energies of H3BPH3-nFn (n = 0-3) and the proton affinities of PH3-nFn compounds have been investigated at the G2(MP2) level of theory. G2(MP2) results show that the successive fluorine substitution on the phosphine increases the stability of H3BPH3-nFn complexes although the basicity of the PH3-nFn ligands reduces with this substitution. The NBO partitioning scheme shows that this stability was related to the hyperconjugation effect. It proves also that the shortening of the P-H and P-F bond lengths, upon complexation, is due to an increasing 's' character in these bonds. (C) 2000 Elsevier Science B.V. All rights reserved.

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页码：156 / 160

页数：5

相关论文

共 27 条

[1] Stability of borane - Adduct complexes: A G-2 molecular orbital study [J].

Anane, H ;

Boutalib, A ;

Tomas, F .

JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (42) :7879-7884

[2] Comparative G2(MP2) study of H3NBX3 and H3PBX3 (X = H, F, and Cl) donor-acceptor complexes [J].

Anane, H ;

Boutalib, A ;

Nebot-Gil, I ;

Tomás, F .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (35) :7070-7073

[3] Substituent effect on ammonia-borane donor-acceptor complexes:: a G2(MP2) molecular orbital study [J].

Anane, H ;

Jarid, A ;

Boutalib, A ;

Nebot-Gil, I ;

Tomás, F .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 455 (01) :51-57

[4] Ab initio molecular orbital study of the substituent effect on phosphine-borane complexes [J].

Anane, H ;

Jarid, A ;

Boutalib, A ;

Nebot-Gil, I ;

Tomas, F .

CHEMICAL PHYSICS LETTERS, 1998, 296 (3-4) :277-282

[5] G2(MP2) 2mrr01 study of the substituent effects in the H3BXHnMe3-n (X = N, P; n = 0-3) donor-acceptor complexes [J].

Anane, H ;

Boutalib, A ;

Nebot-Gil, I ;

Tomas, F .

CHEMICAL PHYSICS LETTERS, 1998, 287 (5-6) :575-578

[6]

Brown H.C., 1975, Organic Syntheses via Boranes

[7] MICROWAVE-SPECTRUM, INVERSION, AND MOLECULAR-STRUCTURE OF MONOFLUORAMINE, FNH2 [J].

CHRISTEN, D ;

MINKWITZ, R ;

NASS, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (23) :7020-7024

[8] MICROWAVE-SPECTRUM, STRUCTURE, DIPOLE-MOMENT, AND BARRIER TO INTERNAL-ROTATION OF PHOSPHINE-BORANE [J].

DURIG, JR ;

LI, YS ;

CARREIRA, LA ;

ODOM, JD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (08) :2491-2496

[9] Investigation of the structure, bonding, vibrational frequencies and stability by ab initio calculations of H3BPH3, H3BPHF2, and H3BPF3 [J].

Durig, JR ;

Shen, ZN .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1997, 397 :179-190

[10]

Frisch M.J., 2016, GAUSSIAN 16