FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2150940538> ?p ?o ?g. }

• W2150940538 endingPage "22" @default.
• W2150940538 startingPage "15" @default.
• W2150940538 abstract "Abstract The expansion of germanium chemistry in recent years has been rapid. In anticipation of new experiments, a systematic theoretical investigation of the eight low lying electronic singlet GeC 2 H 2 stationary points is carried out. This research used ab initio self‐consistent‐field (SCF), coupled cluster (CC) with single and double excitations (CCSD), and CCSD with perturbative triple excitations [CCSD(T)] levels of theory and a variety of correlation–consistent polarized valence cc‐pV X Z and cc‐pV X Z‐DK (Douglas‐Kroll) (where X = D, T, and Q) basis sets. At all levels of theory used in this study, the global minimum of the GeC 2 H 2 potential energy surface (PES) is confirmed to be 1‐germacyclopropenylidene ( Ge‐1S ). Among the eight singlet stationary points, seven structures are found to be local minima and one structure ( Ge‐6S ) to be a second‐order saddle point. For the seven singlet minima, the energy ordering and energy differences (in kcal mol −1 , with the zero‐point vibrational energy corrected values in parentheses) at the cc‐pVQZ‐DK (Douglas‐Kroll) CCSD(T) level of theory are predicted to be 1‐germacyclopropenylidene ( Ge‐1S ) [0.0 (0.0)] < vinylidenegermylene ( Ge‐3S ) [13.9 (13.5)] < ethynylgermylene ( Ge‐2S ) [17.9 (14.8)] < Ge ‐ 7S [37.4 (33.9)] < syn ‐3‐germapropenediylidene ( Ge‐8S ) [41.2 (37.9)] < germavinylidenecarbene ( Ge‐5S ) [66.6 (61.6)] < nonplanar germacyclopropyne ( Ge‐4S ) [67.8 (63.3)]. These seven isomers are all well below the dissociation limit to Ge ( 3 P) + C 2 H 2 ( $widetilde{rm X}$ 1 Σ ). This system seems particularly well poised for matrix isolation infrared (IR) experiments. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010" @default.
• W2150940538 created "2016-06-24" @default.
• W2150940538 creator A5026824413 @default.
• W2150940538 creator A5033633287 @default.
• W2150940538 creator A5052943714 @default.
• W2150940538 creator A5055483935 @default.
• W2150940538 creator A5059392428 @default.
• W2150940538 date "2010-11-17" @default.
• W2150940538 modified "2023-10-18" @default.
• W2150940538 title "From acetylene complexes to vinylidene structures: The GeC2H2 system" @default.
• W2150940538 cites W1618251969 @default.
• W2150940538 cites W1964889365 @default.
• W2150940538 cites W1965366440 @default.
• W2150940538 cites W1972539453 @default.
• W2150940538 cites W1973597158 @default.
• W2150940538 cites W1979617332 @default.
• W2150940538 cites W1979698523 @default.
• W2150940538 cites W1981925079 @default.
• W2150940538 cites W1986381929 @default.
• W2150940538 cites W1992716205 @default.
• W2150940538 cites W1994240164 @default.
• W2150940538 cites W1994298443 @default.
• W2150940538 cites W1995580529 @default.
• W2150940538 cites W2012458244 @default.
• W2150940538 cites W2018169435 @default.
• W2150940538 cites W2021039563 @default.
• W2150940538 cites W2021577423 @default.
• W2150940538 cites W2021650034 @default.
• W2150940538 cites W2022615303 @default.
• W2150940538 cites W2024970531 @default.
• W2150940538 cites W2031511618 @default.
• W2150940538 cites W2038451118 @default.
• W2150940538 cites W2038922877 @default.
• W2150940538 cites W2039833853 @default.
• W2150940538 cites W2040654649 @default.
• W2150940538 cites W2045378634 @default.
• W2150940538 cites W2047134675 @default.
• W2150940538 cites W2050973233 @default.
• W2150940538 cites W2066279382 @default.
• W2150940538 cites W2069006374 @default.
• W2150940538 cites W2073991876 @default.
• W2150940538 cites W2074550430 @default.
• W2150940538 cites W2077363535 @default.
• W2150940538 cites W2080320502 @default.
• W2150940538 cites W2080697842 @default.
• W2150940538 cites W2084067400 @default.
• W2150940538 cites W2090408135 @default.
• W2150940538 cites W2092930273 @default.
• W2150940538 cites W2094250574 @default.
• W2150940538 cites W2095096888 @default.
• W2150940538 cites W2109931506 @default.
• W2150940538 cites W2118047751 @default.
• W2150940538 cites W2129104927 @default.
• W2150940538 cites W2140087256 @default.
• W2150940538 cites W2153644398 @default.
• W2150940538 cites W2161175571 @default.
• W2150940538 cites W2177252302 @default.
• W2150940538 cites W2313508657 @default.
• W2150940538 cites W2463542170 @default.
• W2150940538 cites W2949226884 @default.
• W2150940538 cites W2952774424 @default.
• W2150940538 cites W4245124990 @default.
• W2150940538 cites W4245448471 @default.
• W2150940538 cites W78582853 @default.
• W2150940538 doi "https://doi.org/10.1002/jcc.21593" @default.
• W2150940538 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20602443" @default.
• W2150940538 hasPublicationYear "2010" @default.
• W2150940538 type Work @default.
• W2150940538 sameAs 2150940538 @default.
• W2150940538 citedByCount "2" @default.
• W2150940538 countsByYear W21509405382013 @default.
• W2150940538 countsByYear W21509405382015 @default.
• W2150940538 crossrefType "journal-article" @default.
• W2150940538 hasAuthorship W2150940538A5026824413 @default.
• W2150940538 hasAuthorship W2150940538A5033633287 @default.
• W2150940538 hasAuthorship W2150940538A5052943714 @default.
• W2150940538 hasAuthorship W2150940538A5055483935 @default.
• W2150940538 hasAuthorship W2150940538A5059392428 @default.
• W2150940538 hasConcept C121332964 @default.
• W2150940538 hasConcept C147597530 @default.
• W2150940538 hasConcept C168900304 @default.
• W2150940538 hasConcept C178790620 @default.
• W2150940538 hasConcept C181500209 @default.
• W2150940538 hasConcept C184779094 @default.
• W2150940538 hasConcept C185592680 @default.
• W2150940538 hasConcept C19637589 @default.
• W2150940538 hasConcept C2524010 @default.
• W2150940538 hasConcept C2681867 @default.
• W2150940538 hasConcept C2777517455 @default.
• W2150940538 hasConcept C2781442258 @default.
• W2150940538 hasConcept C32909587 @default.
• W2150940538 hasConcept C33062035 @default.
• W2150940538 hasConcept C33923547 @default.
• W2150940538 hasConcept C35052450 @default.
• W2150940538 hasConcept C8010536 @default.
• W2150940538 hasConceptScore W2150940538C121332964 @default.
• W2150940538 hasConceptScore W2150940538C147597530 @default.
• W2150940538 hasConceptScore W2150940538C168900304 @default.

• next