An ab initio study of (H3B←NH3)−—a dipole-bound anion supported by the dative charge-transfer bond in the neutral host
作者： Robyn Barrios , Piotr Skurski , Janusz Rak , Maciej Gutowski
DOI: 10.1063/1.1319642
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摘要: The possibility of electron binding to the complex (H3BNH3) was studied at coupled cluster level theory with single, double, and noniterative triple excitations. staggered conformation (minimum), a dipole moment 5.3 Debye, binds an by 984 cm−1, whereas eclipsed conformer (saddle point) possesses larger (5.5 Debye) 1014 cm−1. neutral parent (H3BNH3)− anion involves dative bond that is responsible for significant polarization species generates moment.
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sci-hub.se 参考文章(40)
Sheldon G. Shore, Robert W. Parry, THE CRYSTALLINE COMPOUND AMMONIA-BORANE,1 H3NBH3 Journal of the American Chemical Society. ,vol. 77, pp. 6084- 6085 ,(1955) , 10.1021/JA01627A103
Lecture notes in quantum chemistry Springer Berlin Heidelberg. ,(1992) , 10.1007/978-3-642-57890-8
G. Schaftenaar, J.H. Noordik, Molden: a pre- and post-processing program for molecular and electronic structures. Journal of Computer-aided Molecular Design. ,vol. 14, pp. 123- 134 ,(2000) , 10.1023/A:1008193805436
L. Adamowicz, Y. Elkadi, J. Smets, D. M. A. Smith, Ab initio theoretical study of dipole-bound anions of molecular complexes. Water molecule inhibits or enhances electron affinity of N-methylaminoadenine Polish Journal of Chemistry. ,vol. 72, pp. 1615- 1623 ,(1998)
T Koopmans, Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms Physica D: Nonlinear Phenomena. ,vol. 1, pp. 104- 113 ,(1934) , 10.1016/S0031-8914(34)90011-2
Thomas A. Holme, Thanh N. Truong, A test of density functional theory for dative bonding systems Chemical Physics Letters. ,vol. 215, pp. 53- 57 ,(1993) , 10.1016/0009-2614(93)89262-G
Maciej Gutowski, Piotr Skurski, DISPERSION STABILIZATION OF SOLVATED ELECTRONS AND DIPOLE-BOUND ANIONS Journal of Physical Chemistry B. ,vol. 101, pp. 9143- 9146 ,(1997) , 10.1021/JP972600Z
A. S. Wightman, Moderation of Negative Mesons in Hydrogen I: Moderation from High Energies to Capture by an H 2 Molecule Physical Review. ,vol. 77, pp. 521- 528 ,(1950) , 10.1103/PHYSREV.77.521
Anna Jagielska, Robert Moszyński, Lucjan Piela, Ab initio theoretical study of interactions in borazane molecule Journal of Chemical Physics. ,vol. 110, pp. 947- 954 ,(1999) , 10.1063/1.478139
W. R. Garrett, Excited states of polar negative ions The Journal of Chemical Physics. ,vol. 77, pp. 3666- 3673 ,(1982) , 10.1063/1.444268