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浏览/检索结果: 共8条，第1-8条 帮助 已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Vibrational Spectra and Theoretical Calculations of cis- and trans-3Fluoro-N-methylaniline in the Neutral (S-0) and Cationic (D-0) Ground States 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 卷号: 120, 期号: 1, 页码: 81-94 作者:  Zhang, Lijuan;  Liu, Sheng;  Cheng, Min;  Du, Yikui;  Zhu, Qihe 收藏  |  浏览/下载：10/0  |  提交时间：2019/06/20 Vibrational Spectra and Theoretical Calculations of cis- and trans-3Fluoro-N-methylaniline in the Neutral (S-0) and Cationic (D-0) Ground States 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 卷号: 120, 期号: 1, 页码: 81-94 作者:  Zhang, Lijuan;  Liu, Sheng;  Cheng, Min;  Du, Yikui;  Zhu, Qihe 收藏  |  浏览/下载：21/0  |  提交时间：2016/03/14 How Solvent Influences the Anomeric Effect: Roles of Hyperconjugative versus Steric Interactions on the Conformational Preference 期刊论文 http://dx.doi.org/10.1021/jo402306e, 2014 Wang, Changwei; Ying, Fuming; Wu, Wei; Mo, Yirong; 吴玮; 莫亦荣 收藏  |  浏览/下载：6/0  |  提交时间：2015/07/22 LOCALIZED MOLECULAR-ORBITALS  GROUP-FUNCTION APPROXIMATION  ADJACENT ELECTRON PAIRS  MECHANICS FORCE-FIELD  GAS-PHASE  INTERMOLECULAR INTERACTIONS  THEORETICAL-ANALYSIS  POLYATOMIC SYSTEMS  AQUEOUS-SOLUTION  SELF-CONSISTENT   On the large sigma-hyperconjugation in alkanes and alkenes 期刊论文 http://dx.doi.org/10.1007/s00894-014-2228-2, 2014 Wu, Judy I-Chia; Wang, Changwei; McKee, William Chadwick; Schleyer, Paul von Rague; Wu, Wei; Mo, Yirong; 吴玮; 莫亦荣 收藏  |  浏览/下载：3/0  |  提交时间：2015/07/22 INITIO VALENCE-BOND  LOCALIZED MOLECULAR-ORBITALS  INTERMOLECULAR INTERACTIONS  CONJUGATION STABILIZATION  CONFORMATIONAL-ANALYSIS  STAGGERED CONFORMATION  THEORETICAL-ANALYSIS  RESONANCE ENERGY  SELF-CONSISTENT  DELOCALIZATION   化学成键作用的理论分析 学位论文 2014, 2013 王长崴 收藏  |  浏览/下载：5/0  |  提交时间：2016/01/14 价键理论  块定域化波函数方法  超共轭效应  异端基效应  广义异端基效应  蓝移氢键  三维芳香性  Valence bond theory  block-localized wavefunction (BLW) method  block-localized wavefunction energy decomposition method  hyperconjugative interaction  anomeric effect  generalized anomeric effect, blue-shifting hydrogen bonds  three-dimension aromaticity   The experimental and DFT studies of 1,3-dimethyl-2-[4-chloro-styryl]-benzimidazolium iodide 期刊论文 JOURNAL OF MOLECULAR STRUCTURE, 2012, 卷号: 1007, 页码: 275-281 作者:  Fu, Y. L.;  Wang, L. Y.;  Liu, Q.;  Wang, X.;  Zhang, X. H. 收藏  |  浏览/下载：14/0  |  提交时间：2018/07/05 Td-dft  X-ray Diffraction  Ir  H-1 Nmr  Uv-vis  1  3-dimethyl-2-[4-chloro-styryl]-benzimidazolium Iodide   Comparative analysis of blue-shifted hydrogen bond versus conventional hydrogen bond in methyl radical complexes 期刊论文 国际量子化学杂志, 2007 Tang, Kai; Shi, Fu Qiang 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/12 hydrogen bond  aug-cc-pVTZ  bond critical point  NBO analysis  radical  ELECTRON-DENSITY  CHARGE-DENSITY  BASIS-SETS  AB-INITIO  ATOMS   Steric strain versus hyperconjugative stabilization in ethane congeners 期刊论文 2005 Lingchun Song; Yuchun Lin; Wei Wu; 吴炜; Qianer Zhang; 张乾二; Yirong Mo 收藏  |  浏览/下载：3/0  |  提交时间：2011/11/25