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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dimers of Boroglycine and Methylamine Boronic Acid:A Computational Comparison of the Relative Importance of Dative versus Hydrogen Bonding
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Dimers of Boroglycine and Methylamine Boronic Acid:A Computational Comparison of the Relative Importance of Dative versus Hydrogen Bonding

机译：硼甘氨酸和甲胺硼酸的二聚体：Dative与氢键相对重要性的计算比较

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Boronic acids are widely used in materials science,pharmacology,and the synthesis of biologically active compounds.In this Article,geometrical structures and relative energies of dimers of boroglycine,H2N-CH2-B(OH)2,and its constitutional isomer H3C-NH-B(OH)2,were computed using second-order M0ller- Plesset perturbation theory and density functional theory;Dunning-Woon correlation-consistent cc-pVDZ,aug-cc-pVDZ,cc-pVTZ,and aug-cc-pVTZ basis sets were employed for the MP2 calculations,and the Pople 6-311++G(d,p) basis set was employed for a majority of the DFT calculations.Effects of an aqueous environment were incorporated into the results using PCM and COSMO-RS methodology.The lowest-energy conformer of the H2N-CH2^B(OH)2 dimer was a six-membered ring structure (chair conformation;C_i symmetry) with two intermolecular B:N dative-bonds;it was 14.0 kcal/mol lower in energy at the MP2/aug-cc-pVDZ computational level than a conformer with the classic eight-centered ring structure (C_i-symmetry) in which the boroglycine monomers are linked by a pair of H-O…H bonds.Compared to the results of MP2 calculations with correlation-consistent basis sets,DFT calculations using the PBE1PBE and TPSS functionals with the 6-311++G(d,p) basis set were significantly better at predicting relative conformational energies of the H2N-CH2-B(OH)2 and H3C-NH-B(OH)2 dimers than corresponding calculations using the BLYP,B3LYP,OLYP,and 03LYP functionals,particularly with respect to dative-bonded structures.
机译：硼酸被广泛用于材料科学，药理学和生物活性化合物的合成。本文研究了硼甘氨酸，H2N-CH2-B（OH）2及其构型异构体H3C-NH的二聚体的几何结构和相对能-B（OH）2，使用二阶M0ller-Plesset微扰理论和密度泛函理论计算; Dunning-Woon相关一致cc-pVDZ，aug-cc-pVDZ，cc-pVTZ和aug-cc-pVTZ基础用MP2计算集，使用Pople 6-311 ++ G（d，p）基集进行大多数DFT计算。使用PCM和COSMO-RS将水性环境的影响纳入结果H2N-CH2 ^ B（OH）2二聚体的最低能量构象异构体是六元环结构（椅子构象; C_i对称），带有两个分子间B：N稠合键;低14.0 kcal / mol在MP2 / aug-cc-pVDZ计算级别上的能量消耗要比具有经典八心环结构（C_i-sym计量法），其中硼甘氨酸单体通过一对HO…H键连接。与具有相关相关基集的MP2计算结果相比，使用PBE1PBE和TPSS功能与6-311 ++ G（d ，p）基组在预测H2N-CH2-B（OH）2和H3C-NH-B（OH）2二聚体的相对构象能量方面比使用BLYP，B3LYP，OLYP和03LYP官能团的相应计算要好得多，特别是在固定结合结构方面。

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