Theoretical study of the pyridine-BH3 interaction complex
文献类型：期刊论文
| 作者 | Meng, FC; Bu, YX; Liu, CB |
| 刊名 | acta chimica sinica
 |
| 出版日期 | 2002 |
| 卷号 | 60期号:1页码:7-12 |
| 关键词 | MP2 DFT intermolecular interaction pyridine-BH3 complexes |
| 英文摘要 | geometries and dissociation energies are predicated at mp2/6-31 + g* and b3lyp/6 - 31 + g* levels respectively. single point energy calculations using ccsd method at 6-31+ g* level are also carried out on the four obtained conformers to confirm the results. then vibrational analysis are made using b3lyp/6-31 + g* method. single point energy calculations at much larger basis sets and natural bond orbital analysis have been also carried out on the optimized conformers. the outcome indicates that the conformer with the boron atom directly connected to the nitrogen atom is the most stable one with a dissociation energy of 141.50 kj/mol. the results for the conformer with the nitrogen atom close to one of the hydrogen atom in bh3 differ from each other at mp2 and b3lyp levels. the stability of the other two conformers (with boron atom lying on one of the pyridine carbons) is between that of the aforementioned two conformers and their dissociation energies are 15.18 and 14.06 kj/mol (mp2/6-31 + g*), respectively. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | ab-initio |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000173368700003 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139044]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Meng, FC,Bu, YX,Liu, CB. Theoretical study of the pyridine-BH3 interaction complex[J]. acta chimica sinica,2002,60(1):7-12. |
| APA | Meng, FC,Bu, YX,&Liu, CB.(2002).Theoretical study of the pyridine-BH3 interaction complex.acta chimica sinica,60(1),7-12. |
| MLA | Meng, FC,et al."Theoretical study of the pyridine-BH3 interaction complex".acta chimica sinica 60.1(2002):7-12. |
入库方式： OAI收割
来源：大连化学物理研究所
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