MBPT and DFT study of hydrogen cyanide borane(1) oligomers and dehydrogenated analogues

Citation
A. Pappova et al., MBPT and DFT study of hydrogen cyanide borane(1) oligomers and dehydrogenated analogues, J PHYS CH A, 104(24), 2000, pp. 5810-5816
Citations number
39
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
1089-5639 → ACNP
Volume
104
Issue
24
Year of publication
2000
Pages
5810 - 5816
Database
ISI
SICI code
1089-5639(20000622)104:24<5810:MADSOH>2.0.ZU;2-K
Abstract
Geometry optimizations and fragmentation energies of the series of hydrogen cyanide borane(1) oligomers (up to hixamers) and their dehydrogenated anal ogues are presented. Structural parameters are examined at different comput ational levels: MBPT(2) (second-order many-body perturbation theory), SDQ-M BPT(4) (fourth-order many-body perturbation theory limited to singly-, doub ly-, and quadruply excited configurations), and DFT-B3LYP (density function al theory with Becke's three-parameter hybrid functional using the LeeYang- Parr correlation functional). These oligomers seem to be suitable input for the models of the polymer chain because of their periodic structure emergi ng from successive HCNBH or HCNB addition. The stability of the oligomers i n terms of initial "cracking" of the weakest bond is fairly high, ranging f rom 97 to 443 kJ/mol for the HCNBH series and from 329 to 589 kJ/mol for th e HCNB series.