Ab initio and MNDO Calculations of Cyanuric Chloride, its ~(35)Cl NQR Frequency and Asymmetry Parameter of the EFG at the ~(35)Cl Nuclei

Valentin Feshin; Mikhail Konshin

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Ab initio and MNDO Calculations of Cyanuric Chloride, its ~(35)Cl NQR Frequency and Asymmetry Parameter of the EFG at the ~(35)Cl Nuclei

机译：氰尿酰氯，〜（35）Cl核的EFG的从头算和MNDO计算，〜（35）Cl NQR频率和不对称参数

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Ab initio molecular orbital calculations of the (CNCl)_3 (cyanuric chloride; 2,4,6-trichloro-1,3,5-triazine) molecule were performed at the RHF/6-31G~* level. The ~(35)Cl NQR frequency and asymmetry parameter of the EFG at the ~(35)Cl nucleus were calculated from the total populations of the Cl atom valence p-orbitals and their components. The ~(35)Cl NQR frequency and asymmetry parameter which are determined for (CNCl)_3 based on these components agree well with the corresponding experimental values and demonstrate the importance of including the less diffuse components of the p-orbitals.

机译：（CNCl）_3（氰尿酰氯； 2,4,6-三氯-1,3,5-三嗪）分子的从头算分子轨道计算是在RHF / 6-31G〜*水平进行的。根据Cl原子价p轨道的总体及其组成，计算了〜（35）Cl原子核的EFG的〜（35）Cl NQR频率和不对称参数。基于这些成分确定的（CNCl）_3的〜（35）Cl NQR频率和不对称参数与相应的实验值很好地吻合，并证明了包括p轨道的较少扩散成分的重要性。

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来源
《Magnetic Resonance in Chemistry》 |1996年第10期|p.752-754|共3页
作者
Valentin Feshin; Mikhail Konshin;
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作者单位

Institute of Technical Chemistry, Ural Branch of the Russian Academy of Sciences, 614000 Perm, Russia;

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原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;仪器分析法（物理及物理化学分析法）;
关键词
ab initio calculations; p-orbital populations; ~(35)Cl NQR frequency; asymmetry parameter; cyanuric chloride; 2,4, 6-trichloro-1,3,5-triazine;

机译：从头算;p轨道种群;〜（35）Cl NQR频率;不对称参数;氰尿酰氯;2,4,6-三氯-1,3,5-三嗪;

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1. Ab initio and MNDO Calculations of the ~(35)Cl NQR Parameters of Some Organic and Inorganic Molecules [J] . Valentin P. Feshin, Mikhail Yu. Konshin Zeitschrift fur Naturforschung. A, A journal of physical sciences . 1996,第5a6期

机译：一些有机和无机分子〜（35）Cl NQR参数的从头算和MNDO计算
2. Ab initio calculations of NQR Cl-35 frequency in organo-germanium chlorides and its dependency on Ge-O distance [J] . Hadipour NL., Rafiee MA., Javaheri M., Chemical Physics Letters . 2002,第5a6期

机译：有机锗氯化物中NQR Cl-35频率的从头算计算及其对Ge-O距离的依赖性
3. ANALYSIS OF THE EFFECT OF THE ELECTRONIC STRUCTURE OF THE CL ATOM IN COMPLEXES OF CHLORIDES OF GROUP IV ELEMENTS ON CL-35 NQR FREQUENCY AND ASYMMETRY PARAMETER [J] . Poleshchuk OK., Nogaj B., Latosinska JN. Journal of Molecular Structure . 1996,第3期

机译：第四族元素的氯化物络合物中CL原子电子结构对CL-35 NQR频率和不对称参数的影响分析
4. Ab initio calculations for photoabsorption on 7-body nuclei [C] . S. Bacca, H. Arenhovel, N. Barnea, European Conference on Few-Body Problems in Physics . 2005

机译：AB Initio在7体细胞核上的光学吸附计算计算
5. Ab initio nuclear shell model calculations of some light nuclei with a three-nucleon force. [D] . Nam, Hai Ah. 2010

机译：从头算核壳模型以三核子力计算一些轻核。
6. Supramolecular synthon pattern in solid clioquinol and cloxiquine (APIs of antibacterial antifungal antiaging and antituberculosis drugs) studied by 35Cl NQR 1H-17O and 1H-14N NQDR and DFT/QTAIM [O] . Jolanta Natalia Latosińska, Magdalena Latosińska, Marzena Agnieszka Tomczak, -1

机译：通过35Cl NQR1H-17O和1H-14N NQDR和DFT / QTAIM研究了固态氯喹醇和氯喹喹（抗菌抗真菌抗衰老和抗结核药物的API）中的超分子合成子模式
7. Control of ab initio calculation correctness of the electron distribution in chlorine-containing molecules using 35Cl NQR data [O] . Valentin P. Feshin, Elena V. Feshina 2002

机译：使用35Cl NQR数据控制从头计算含氯分子中电子分布的正确性
8. Measurements of the Left-Right Asymmetry of 635 MeV Polarized Proton Quasi-Elastic Scattering on exp 6 Li, exp 12 C and exp 16 O Nuclei [R] . Nadezhdin, V. S., Petrov, N. I., Satarov, V. I. 1977

机译：在exp 6 Li，exp 12 C和exp 16 O核上测量635 meV偏振质子准弹性散射的左右不对称性

Ab initio and MNDO Calculations of Cyanuric Chloride, its ~(35)Cl NQR Frequency and Asymmetry Parameter of the EFG at the ~(35)Cl Nuclei

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