Ab Initio calculations of 31P NMR chemical shielding tensors in alkyl phosphorus compounds and comparison with experimental values

Rezaei-Sameti, Mahdi (2008) Ab Initio calculations of 31P NMR chemical shielding tensors in alkyl phosphorus compounds and comparison with experimental values. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

Ab initio calculations of 31P nuclear shielding were performed as a function of the number of carbon atoms in twelve alkyl phosphorus compounds: PH3,, PH2(CH3), PH(CH3)2, P(CH3)3, , P(C2H5)(CH3)2, P(C2H5)2(CH3), P(C2H5)2(CHC2H6),P(C2H5)(CHC2H6)2, P(CHC2H6)3,, P(CHC2H6)2(C(CH3)3), P(CHC2H6)(C(CH3)3)2 and P(C(CH3)3)3.. The calculation of the 31P shielding tensors employed the GAUSSIAN 98 implementation of the gauge-including atomic orbital (GIAO) and continuous set of gauge transformations (CSGT) by using 6-311++G(2d,2p)basis set methods at the Hartree–Fock (HF) and density functional levels of theory(DFT). The shielding tensor components determined using the GIAO and CSGT methods are found to converge to the same value at sufficiently large basis set; however, CSGT shielding tensor components for alky phosphorus compounds found to converge faster with respect to basis set size than those determined using the GIAO method for both Hartree-Fock and DFT.

Item Type: Conference or Workshop Item (Paper)
Persian Title: Ab Initio calculations of 31P NMR chemical shielding tensors in alkyl phosphorus compounds and comparison with experimental values
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 05:38
Last Modified: 17 Jun 2019 05:38
URI: http://repository.uma.ac.ir/id/eprint/6828

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