Theoretical Study of Substituent Effects on Geometric and Spectroscopic Parameters (IR, 13C, 29Si NMR) and Energy Decomposition Analysis of the Bonding in Molybdenum Silylidyne Complexes CpMo(CO)2(≡Si‐para‐C6H4X)
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DOI: 10.1002/jccs.201600795
Abstract: In this study, we report the substituent effect on the structures, frontier orbital analysis, and spectroscopic properties (IR, 13C, 29Si NMR) in the molybdenum silylidyne complexes CpMo(CO)2(≡Si-para-C6H4X) (X = H, F, Cl, CN, NO2 , Me, OMe,… read more here.
Keywords: analysis; 13c 29si; para c6h4x; cpmo para ... See more keywords
Substituent Effect on the Electronic Properties and Nature of the W≡C Bond in trans‐Cl(OC)(H3P)3W(≡C‐para‐C6H4X) (X = H, F, SiH3, CN, NO2, SiMe3, CMe3, NH2, NMe2) Complexes: A Computational Quantum Chemistry Study
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DOI: 10.1002/jccs.201700172
Abstract: In this investigation, we describe substituent effect on the dipole moment, ionization potential, electron affinity, structure, frontier orbitals energy, in the trans-Cl(OC)(H3P)3W(≡C-para-C6H4X) (X = H, F, SiH3, CN, NO2, SiMe3, CMe3, NH2, NMe2) complexes using MPW1PW91 quantum… read more here.
Keywords: substituent effect; h3p para; para c6h4x; chemistry ... See more keywords
Theoretical Study of Substituent Effect in Aryl Group Migration in (para-C6H4X)Mn(CO)5 Complexes
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DOI: 10.1134/s0036023618070240
Abstract: In this study, we report substituent effect on aryl group migration in (para-C6H4X)Mn(CO)5 complexes using mpw1pw91 quantum chemical calculations. These calculations reveal good linear relationships between barrier energy (ΔE), activation energy (ΔH‡), activation free energy… read more here.
Keywords: substituent effect; c6h4x; aryl group; para c6h4x ... See more keywords