Vibrational Spectra of the Boron Halides and Their Molecular Complexes.Part 11.Complexes of Boron Trifluoride with Phosphine and Its Methyl Derivatives.An ab Initio Study

Thomas A.Ford

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Vibrational Spectra of the Boron Halides and Their Molecular Complexes.Part 11.Complexes of Boron Trifluoride with Phosphine and Its Methyl Derivatives.An ab Initio Study

机译：卤化硼及其分子配合物的振动光谱。第11部分。三氟化硼与膦及其甲基衍生物的络合物。从头算研究

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Ab initio calculations,at the second-order level of Moller-Plesset perturbation theory,using a triple-zeta Gaussian basis set with polarization and diffuse functions on all atoms,have been carried out on the donor-acceptor complexes of boron trifluoride with phosphine and its mono-,di-,and trimethyl derivatives.The structures,interaction energies,and vibrational spectra of the complexes were determined.The preferred conformer was found to be the staggered species in each case.The computed data were compared with those for some similar complexes containing boron trifluoride and a series of related oxygen,sulfur,and nitrogen bases,and the effect of successive methyl substitution in each series was investigated.

机译：在Moller-Plesset微扰理论的二级水平上，使用了三极化高斯基，在所有原子上具有极化和扩散函数的从头算，对三氟化硼与磷化氢的给体-受体配合物进行了计算。确定了配合物的结构，相互作用能和振动光谱，发现了每种情况下均优选的构象异构体为交错物种，并将计算数据与某些类似物进行了比较。研究了含有三氟化硼和一系列相关的氧，硫和氮碱的配合物，并研究了各系列中连续甲基取代的影响。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第31期|共7页
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Thomas A.Ford;
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1. Vibrational Spectra of the Boron Halides and Their Molecular Complexes.Part 11.Complexes of Boron Trifluoride with Phosphine and Its Methyl Derivatives.An ab Initio Study [J] . Thomas A.Ford The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第31期

机译：卤化硼及其分子配合物的振动光谱。第11部分。三氟化硼与膦及其甲基衍生物的络合物。从头算研究
2. The vibrational spectra of the boron halides and their molecular complexes Part 10. The complexes of boron trifluoride with ammonia and its methyl derivatives. An ab initio study [J] . Gaffoor F, Ford TA Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2008,第2期

机译：卤化硼及其分子配合物的振动光谱，第10部分。三氟化硼与氨及其甲基衍生物的配合物。从头算起
3. The vibrational spectra of the boron halides and their molecular complexes. Part 4. Ab initio predictions of the structures and vibrational spectra of the complexes of boron trifluoride with dimethyl ether and dimethyl sulphide [J] . L. M. Nxumalo, T. A. Ford Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 1996,第1a3期

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4. Ruthenocenyl Phosphine Designed as Novel Class of Phosphine-Arene Ligand: Application to Suzuki-Miyaura Reaction of Electronically and Sterically Deactivated Aryl Halides with Aryl Boronic Acids [C] . Takashi Hoshi, Taichi Nakazawa, Toshio Suzuki Symposium on Organometallic Chemistry . 2006

机译：设计为新型膦 - 芳烃配体的钌烯基膦：用芳族硼酸的电子和空间去激活的芳基卤化物的铃木 - 咪糕的反应应用
5. The energetic and wave function properties of atomic, molecular, and solid state systems: Hydrogen ion and the lithium, neon, and phosphorus atoms; Boron trifluoride-ammonia molecular complex and methyl derivatives; Vanadium, chromium, and manganese ions and neutral manganese transition metal impurities in silicon [D] . Pink, Roger H. 2010

机译：原子，分子和固态系统的能量和波函数性质：氢离子以及锂，氖和磷原子；三氟化硼-氨分子配合物和甲基衍生物；硅中的钒，铬和锰离子以及中性锰过渡金属杂质
6. The Structures Molecular Orbital Properties and Vibrational Spectra of the Homo- and Heterodimers of Sulphur Dioxide and Ozone. An Ab Initio Study [O] . Thomas A. Ford 2021

机译：二氧化硫和臭氧的同源和异二聚体的结构分子轨道性能和振动光谱。 AB Initio研究
7. Molecular structure and vibrational spectra of methyl cyanoacetate: an FT-IR, raman and ab initio molecular orbital study [O] . Neta João Miguel F., Fausto Rui 1998

机译：氰基乙酸甲酯的分子结构和振动光谱：FT-IR，拉曼和从头算分子轨道研究
8. Dissociative Pathways and Molecular Vibrations. Compliance Constants and Minimum Energy Coordinates for Boron Trifluoride and Sulfur Trioxide. [R] . Swanson, B. I., Rafalko, J. J., Rzepa, H. S., 1977

机译：解离途径和分子振动。三氟化硼和三氧化硫的顺应性常数和最小能量坐标。

Vibrational Spectra of the Boron Halides and Their Molecular Complexes.Part 11.Complexes of Boron Trifluoride with Phosphine and Its Methyl Derivatives.An ab Initio Study

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