Theoretical insights into the properties of the borazine×××X– complexes (X– = H, F, Cl, CN, NC or NCO)
The character of the NH×××X- (X- = H, F, Cl, CN, NC or NCO) in-teractions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level. The energetic and geometric characteristics of the complexes were compared. The “atoms in m...
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2009-09-01
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| Series: | Journal of the Serbian Chemical Society |
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| Online Access: | http://www.shd.org.rs/JSCS/Vol74/No10/09_4345_3904.pdf |
| Summary: | The character of the NH×××X- (X- = H, F, Cl, CN, NC or NCO) in-teractions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level. The energetic and geometric characteristics of the complexes were compared. The “atoms in molecules” methodology was used to analyze the electron density and to obtain atomic contributions to the total energy and charge of the systems. Natural bond orbital (NBO) analysis demonstrated the charge transfer in the study of the nature of the intermolecular interactions. The aromaticity of these compounds was predicted in light of the nucleus-independent chemical shift (NICS). |
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| ISSN: | 0352-5139 |