A Quantum Mechanical Investigation of the Nature of the Dative Bond in Crystalline 1-Chlorosilatrane

Jan Dillen

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A Quantum Mechanical Investigation of the Nature of the Dative Bond in Crystalline 1-Chlorosilatrane

机译：晶体1-氯硅杂环戊烷中键合性质的量子力学研究

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The molecular geometry of crystalline 1-chlorosilatrane is computed at the self-consistent field (SCF) and density functional theory (DFT) levels of theory with the 6-31G~* basis set and compared with experiment.The calculations reproduce the shortening of the Si-N distance in the crystal relative to the gas phase,in agreement with existing experimental data for methyl- and fluorosilatrane.The bond shortening is shown to be the result of a combination of a conformational change in the molecule and dipole-dipole interactions with the surrounding molecules in the crystal.The importance of the need to include long-range interactions in the calculation is demonstrated.The calculated electron density of chlorosilatrane is analyzed in terms of the natural bond orbital formalism (NBO),natural resonance theory (NRT),and the theory of atoms in molecules (AIM).

机译：用6-31G〜*基集在理论的自洽场（SCF）和密度泛函理论（DFT）的水平上计算1-氯硅环烷结晶的分子几何构型，并与实验进行了比较。晶体中相对于气相的Si-N距离，与现有的甲基和氟硅烷基戊烯的实验数据一致。键缩短是分子中构象变化和偶极-偶极相互作用与证明了在计算中必须包括远距离相互作用的重要性。根据自然键轨道形式（NBO），自然共振理论（NRT）分析了计算的氯硅环烷的电子密度。，以及分子中的原子理论（AIM）。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第22期|共8页
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Jan Dillen;
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中图分类物理化学（理论化学）、化学物理学;
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1. A Quantum Mechanical Investigation of the Nature of the Dative Bond in Crystalline 1-Chlorosilatrane [J] . Jan Dillen The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第22期

机译：晶体1-氯硅杂环戊烷中键合性质的量子力学研究
2. A Quantum Mechanical Investigation of the Nature of the Dative Bond in Crystalline 1-Chlorosilatrane [J] . Jan Dillen The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第22期

机译：晶体1-氯硅杂环戊烷中键合性质的量子力学研究
3. A Quantum Mechanical Investigation of the Nature of the Dative Bond in Crystalline 1-Chlorosilatrane [J] . Jan Dillen The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第22期

机译：晶体1-氯硅杂环戊烷中键合性质的量子力学研究
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A Quantum Mechanical Investigation of the Nature of the Dative Bond in Crystalline 1-Chlorosilatrane

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