Matches in SemOpenAlex for { <https://semopenalex.org/work/W2019998673> ?p ?o ?g. }
- W2019998673 endingPage "2575" @default.
- W2019998673 startingPage "2567" @default.
- W2019998673 abstract "Abstract Possible mechanisms of activation reactions of H2 with a variety of acyclic and cyclic silylenes and germylenes have been investigated by using the density functional theory (DFT), the second order Moller–Plesset perturbation theory (MP2), and the complete active space self-consistent field (CASSCF) method. Calculation results demonstrate the facile occurrence of the H2 activation reaction through a concerted mechanism. The relative reactivity of H2 splitting is closely related to the HOMO−LUMO or the singlet–triplet gaps of silylenes and germylenes. The activation energies of H2 split by silylenes are smaller than those by germylenes. For N-heterocyclic silylenes and germylenes with the larger singlet–triplet energy gaps, the higher activation barriers are required to reach the transition states. The cyclopenta-2,4-dienylidene silylenes and germylenes are better candidates for activation reaction of H2 with lower activation barriers. It is also shown that the halogen (F, Cl, Br) substitutions on different ring positions of the cyclopenta-2,4-dienylidene silylenes and germylenes have little influence on the activation energies and the exothermic energies of the insertion reactions with H2." @default.
- W2019998673 created "2016-06-24" @default.
- W2019998673 creator A5045497708 @default.
- W2019998673 creator A5066102428 @default.
- W2019998673 date "2009-07-01" @default.
- W2019998673 modified "2023-09-27" @default.
- W2019998673 title "Silylenes and germylenes: The activation of H–H bond in hydrogen molecule" @default.
- W2019998673 cites W1561847452 @default.
- W2019998673 cites W1964740687 @default.
- W2019998673 cites W1965539709 @default.
- W2019998673 cites W1972206365 @default.
- W2019998673 cites W1975904638 @default.
- W2019998673 cites W1977431288 @default.
- W2019998673 cites W1978535223 @default.
- W2019998673 cites W1981572431 @default.
- W2019998673 cites W1986535592 @default.
- W2019998673 cites W1989006195 @default.
- W2019998673 cites W1989460112 @default.
- W2019998673 cites W1989925220 @default.
- W2019998673 cites W1994567008 @default.
- W2019998673 cites W1994884720 @default.
- W2019998673 cites W1995205799 @default.
- W2019998673 cites W1995969122 @default.
- W2019998673 cites W1997143370 @default.
- W2019998673 cites W2000913601 @default.
- W2019998673 cites W2003143814 @default.
- W2019998673 cites W2004171170 @default.
- W2019998673 cites W2005642366 @default.
- W2019998673 cites W2006868107 @default.
- W2019998673 cites W2007009327 @default.
- W2019998673 cites W2008245122 @default.
- W2019998673 cites W2012134512 @default.
- W2019998673 cites W2013014358 @default.
- W2019998673 cites W2014642641 @default.
- W2019998673 cites W2016001105 @default.
- W2019998673 cites W2017254179 @default.
- W2019998673 cites W2017427107 @default.
- W2019998673 cites W2017858101 @default.
- W2019998673 cites W2018702845 @default.
- W2019998673 cites W2019213189 @default.
- W2019998673 cites W2019473096 @default.
- W2019998673 cites W2020993380 @default.
- W2019998673 cites W2021283897 @default.
- W2019998673 cites W2026144804 @default.
- W2019998673 cites W2026697041 @default.
- W2019998673 cites W2029934611 @default.
- W2019998673 cites W2031408160 @default.
- W2019998673 cites W2033886026 @default.
- W2019998673 cites W2035010758 @default.
- W2019998673 cites W2036421289 @default.
- W2019998673 cites W2037935642 @default.
- W2019998673 cites W2039396938 @default.
- W2019998673 cites W2039604248 @default.
- W2019998673 cites W2040107276 @default.
- W2019998673 cites W2040371083 @default.
- W2019998673 cites W2041141003 @default.
- W2019998673 cites W2043028926 @default.
- W2019998673 cites W2043991332 @default.
- W2019998673 cites W2045411127 @default.
- W2019998673 cites W2046286719 @default.
- W2019998673 cites W2049104285 @default.
- W2019998673 cites W2050467359 @default.
- W2019998673 cites W2050710304 @default.
- W2019998673 cites W2051107029 @default.
- W2019998673 cites W2052181701 @default.
- W2019998673 cites W2053702755 @default.
- W2019998673 cites W2055206190 @default.
- W2019998673 cites W2062387077 @default.
- W2019998673 cites W2065332413 @default.
- W2019998673 cites W2065472254 @default.
- W2019998673 cites W2067549396 @default.
- W2019998673 cites W2068851033 @default.
- W2019998673 cites W2069505482 @default.
- W2019998673 cites W2071582323 @default.
- W2019998673 cites W2071749515 @default.
- W2019998673 cites W2073695933 @default.
- W2019998673 cites W2079853053 @default.
- W2019998673 cites W2085643770 @default.
- W2019998673 cites W2085644712 @default.
- W2019998673 cites W2086048123 @default.
- W2019998673 cites W2086697781 @default.
- W2019998673 cites W2088453093 @default.
- W2019998673 cites W2089395684 @default.
- W2019998673 cites W2092890984 @default.
- W2019998673 cites W2092989271 @default.
- W2019998673 cites W2093382364 @default.
- W2019998673 cites W2093892775 @default.
- W2019998673 cites W2101412965 @default.
- W2019998673 cites W2109746413 @default.
- W2019998673 cites W2112892802 @default.
- W2019998673 cites W2115135661 @default.
- W2019998673 cites W2115378983 @default.
- W2019998673 cites W2115786060 @default.
- W2019998673 cites W2116885078 @default.
- W2019998673 cites W2120770658 @default.
- W2019998673 cites W2129104927 @default.
- W2019998673 cites W2135141551 @default.
- W2019998673 cites W2136252185 @default.