A PBE hybrid functional study of blue-shifting and red-shifting hydrogen bonds in p hydrocarbons
This study examines a selected group of p hydrocarbon complexes, represented by C2H4•••HCF3, C2H2•••HCF3, C2H4•••HCF3 and C2H2•••HCF3, from a theoretical point of view. From BPBE/6-311++G(d,p) calculations, the geometrical results of these complexes revealed an elongation and shortening of the H—C b...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Universidade Federal de Mato Grosso do Sul
2009-07-01
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| Series: | Orbital: The Electronic Journal of Chemistry |
| Subjects: | |
| Online Access: | http://www.orbital.ufms.br/inpress/25.pdf |