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Browsing Greinar- HÍ by Subject "Quantum chemical calculations"

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Conformational properties of 1-cyano-1-silacyclohexane, C5H10SiHCN: Gas electron diffraction, low-temperature NMR and quantum chemical calculations

Belyakov, Alexander V.; Sigolaev, Yrii F.; Shlykov, Sergey A.; Wallevik, Sunna Ó.; Jónsdóttir, Nanna R.; Jónsdóttir, Sigríður; Kvaran, Agust; Bjornsson, Ragnar; Árnason, Ingvar (Elsevier BV, 2017-03)

The conformational preference of the cyano group of the 1-cyano-1-silacyclohexane was studied experimentally by means of gas electron diffraction (GED) and dynamic nuclear magnetic resonance (DNMR) as well as by quantum chemical (QC) calculations ...

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