FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313555953> ?p ?o ?g. }

• W4313555953 endingPage "134916" @default.
• W4313555953 startingPage "134916" @default.
• W4313555953 abstract "In the present study, the interaction between phosphoryl chloride (POCl3) with acetonitrile (CH3CN) and benzonitrile (C6H5CN) was explored using matrix isolation infrared spectroscopy and quantum chemical computations. The computations performed at MP2 and B3LYP-GD3 levels of theory with aug-cc-pVDZ basis set indicated the dominant mode of stabilization in POCl3-CH3CN (PACN) dimer is through n→π* (lp(O)…π*(CN)) interaction and for the POCl3-C6H5CN (PBCN) dimer it is predominantly by P…π phosphorous bonding interaction. Computations revealed that the nitrile moiety plays a significant role towards the stability in both the class of dimers. PACN heterodimer appears to be the first prototype, with the -CN moiety playing the acceptor through n→π* charge transfer interaction. The characteristic geometries of the heterodimers stabilized by n→π* and/or P…π interactions have been generated within inert gas matrixes at the cryogenic temperature of 12 K and identified using infrared spectroscopy. The interactions have been comprehensively characterized using quantum theory of atoms in molecules, natural bond orbital analysis, electrostatic potential mapping, energy decomposition and non-covalent interaction analyses." @default.
• W4313555953 created "2023-01-06" @default.
• W4313555953 creator A5014080059 @default.
• W4313555953 creator A5035060300 @default.
• W4313555953 creator A5038641837 @default.
• W4313555953 creator A5068526397 @default.
• W4313555953 date "2023-04-01" @default.
• W4313555953 modified "2023-09-30" @default.
• W4313555953 title "Collective stabilization through n→π* and P…π phosphorous bonding with cooperative halogen and hydrogen bonding in POCl3-Nitrile dimers: Matrix isolation infrared spectroscopic and ab initio computational studies" @default.
• W4313555953 cites W1966949133 @default.
• W4313555953 cites W1969697060 @default.
• W4313555953 cites W1974075455 @default.
• W4313555953 cites W1982505751 @default.
• W4313555953 cites W1985588123 @default.
• W4313555953 cites W2028446761 @default.
• W4313555953 cites W2029667189 @default.
• W4313555953 cites W2037112870 @default.
• W4313555953 cites W2039839635 @default.
• W4313555953 cites W2044114280 @default.
• W4313555953 cites W2048631643 @default.
• W4313555953 cites W2051469879 @default.
• W4313555953 cites W2063661958 @default.
• W4313555953 cites W2066579975 @default.
• W4313555953 cites W2073370668 @default.
• W4313555953 cites W2079086052 @default.
• W4313555953 cites W2091490689 @default.
• W4313555953 cites W2117569373 @default.
• W4313555953 cites W2117813821 @default.
• W4313555953 cites W2129455301 @default.
• W4313555953 cites W2132525235 @default.
• W4313555953 cites W2148941593 @default.
• W4313555953 cites W2274576555 @default.
• W4313555953 cites W2329842457 @default.
• W4313555953 cites W2341124026 @default.
• W4313555953 cites W2889406069 @default.
• W4313555953 cites W3010020228 @default.
• W4313555953 cites W3048852291 @default.
• W4313555953 cites W3096163209 @default.
• W4313555953 cites W3096885195 @default.
• W4313555953 cites W3132691871 @default.
• W4313555953 cites W4288045211 @default.
• W4313555953 doi "https://doi.org/10.1016/j.molstruc.2023.134916" @default.
• W4313555953 hasPublicationYear "2023" @default.
• W4313555953 type Work @default.
• W4313555953 citedByCount "0" @default.
• W4313555953 crossrefType "journal-article" @default.
• W4313555953 hasAuthorship W4313555953A5014080059 @default.
• W4313555953 hasAuthorship W4313555953A5035060300 @default.
• W4313555953 hasAuthorship W4313555953A5038641837 @default.
• W4313555953 hasAuthorship W4313555953A5068526397 @default.
• W4313555953 hasConcept C112887158 @default.
• W4313555953 hasConcept C130188946 @default.
• W4313555953 hasConcept C147597530 @default.
• W4313555953 hasConcept C152365726 @default.
• W4313555953 hasConcept C153642686 @default.
• W4313555953 hasConcept C178790620 @default.
• W4313555953 hasConcept C185592680 @default.
• W4313555953 hasConcept C23029723 @default.
• W4313555953 hasConcept C2776568683 @default.
• W4313555953 hasConcept C2777463227 @default.
• W4313555953 hasConcept C2777896788 @default.
• W4313555953 hasConcept C2779240715 @default.
• W4313555953 hasConcept C2779546866 @default.
• W4313555953 hasConcept C32909587 @default.
• W4313555953 hasConcept C71240020 @default.
• W4313555953 hasConcept C75473681 @default.
• W4313555953 hasConceptScore W4313555953C112887158 @default.
• W4313555953 hasConceptScore W4313555953C130188946 @default.
• W4313555953 hasConceptScore W4313555953C147597530 @default.
• W4313555953 hasConceptScore W4313555953C152365726 @default.
• W4313555953 hasConceptScore W4313555953C153642686 @default.
• W4313555953 hasConceptScore W4313555953C178790620 @default.
• W4313555953 hasConceptScore W4313555953C185592680 @default.
• W4313555953 hasConceptScore W4313555953C23029723 @default.
• W4313555953 hasConceptScore W4313555953C2776568683 @default.
• W4313555953 hasConceptScore W4313555953C2777463227 @default.
• W4313555953 hasConceptScore W4313555953C2777896788 @default.
• W4313555953 hasConceptScore W4313555953C2779240715 @default.
• W4313555953 hasConceptScore W4313555953C2779546866 @default.
• W4313555953 hasConceptScore W4313555953C32909587 @default.
• W4313555953 hasConceptScore W4313555953C71240020 @default.
• W4313555953 hasConceptScore W4313555953C75473681 @default.
• W4313555953 hasFunder F4320320768 @default.
• W4313555953 hasLocation W43135559531 @default.
• W4313555953 hasOpenAccess W4313555953 @default.
• W4313555953 hasPrimaryLocation W43135559531 @default.
• W4313555953 hasRelatedWork W1976749496 @default.
• W4313555953 hasRelatedWork W2016832462 @default.
• W4313555953 hasRelatedWork W2021986838 @default.
• W4313555953 hasRelatedWork W2040737452 @default.
• W4313555953 hasRelatedWork W2057580198 @default.
• W4313555953 hasRelatedWork W2062511030 @default.
• W4313555953 hasRelatedWork W2160033153 @default.
• W4313555953 hasRelatedWork W3214653323 @default.
• W4313555953 hasRelatedWork W4361020115 @default.
• W4313555953 hasRelatedWork W2049506126 @default.
• W4313555953 hasVolume "1278" @default.
• W4313555953 isParatext "false" @default.

• next