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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Cheng, Jianbo Li, Qingzhong Jiang, Lixia An, Xiulin Li, Wenzuo |
| Description | Author Affiliation: An X ( College of Life Science, Yantai University, Yantai 264005, People's Republic of China.); Jiang L ( Foreign Language College, Heibei North University, Zhangjiakou 075100, People's Republic of China.); Li Q ( The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China. Electronic address: liqingzhong1990@sina.com.); Li W ( The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China.); Cheng J ( The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China.) |
| Abstract | Ab initio calculations have been carried out for the complexes of formamidine (FA) and some representative halogenated molecules XY (X=Cl, Br, and I; Y=F, CCH, CF3, CN, and NC). The FA-(Z) complex combines with the halogenated molecule through a halogen bond, while the FA-(E) complex is stabilized jointly by both a halogen bond and a Xâ ¯H interaction. The FA-(E) complex is more stable than the FA-(Z) counterpart, with the interaction energy of -3.4 to -23.4kcal/mol, indicating that FA is a good electron donor in halogen bonding. The methyl substituent particularly one at the imino nitrogen atom of FA has an enhancing effect on the strength of halogen bond. The similar effect is found for the phenyl and pyridyl substituents, depending on the FA conformation and substitution position of pyridyl. The stability of stronger halogen bonding is mainly attributed to electrostatic and polarization energies, which is different from the weak one with an electrostatic nature. |
| ISSN | 13861425 |
| Volume Number | 138 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-03-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Amidines Chemistry Halogens Spectrophotometry Crystallization Electrons Models, Chemical Models, Molecular Molecular Conformation Nitrogen Protein Engineering Static Electricity Thermodynamics Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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