Characterization of ground and excited electronic state deprotonation energies of systems containing double bonds using natural bond orbital analysis
نویسندگان
چکیده
منابع مشابه
synthesis and characterization of some new cyclometalated organoplatinum(ii) complexes containing phosphite ligand
در این تحقیق روشی جهت سنتز یک سری از کمپلکس های پلاتین (ii) حاوی لیگاند های دهنده ی فسفری شامل فسفیت و فسفین ارائه شده است. واکنش پیش ماده ی پلاتین (ii)،trans/cis- [ptcl2(sme2)2] ، با 2 اکی مولار از لیگاند p(oph)3در حلال بنزن کمپلکس1، cis-[ptcl2(p(oph)3)2] را تولید می نماید. جهت سنتز کمپلکس سایکلو متال فسفیتی، کمپلکس 1 با 1 اکی والان واکنشگر ptcl2 در حلال زایلن در شرایط رفلاکس زیر گاز آرگون م...
NBO analysis and theoretical thermodynamic study of (5,5) & (6,6) armchair carbon nanotubes via DFT method
In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...
متن کاملNBO analysis and theoretical thermodynamic study of (5,5) & (6,6) armchair carbon nanotubes via DFT method
In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...
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The electronic structure of the cation of [Fe(ptz)(6)](BF(4))(2), a prototype of a class of complexes that display light-induced excited-state spin trapping (LIESST), has been investigated by time-independent and time-dependent density-functional theories. The density of states of the singlet ground state reveals that the highest occupied orbitals are metal centered and give rise to a low spin ...
متن کاملNatural Bond Orbital (NBO) Population Analysis of Iridabenzene (C5H5Ir)(PH3)3
The molecular structure of iridabenzene (C5 H5 Ir)(PH3 )3 was calculated by the B3LYP density functional model using LANL2DZ basis set for Ir and 6-31G(d) for other atoms. The results from natural bond orbital (NBO) analysis have provided new insights into Ir–ligand bonding, the hybridization of atoms and the electronic structure of the title molecule. The NBO calculations show that σ(Ir-C2) bo...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1996
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.472309