Matches in SemOpenAlex for { <https://semopenalex.org/work/W2743846543> ?p ?o ?g. }
- W2743846543 abstract "In this paper, we analyze the substituent effects on the nature and characteristics of P⋯N and H⋯N interactions in X-PhCN:PH4+ complexes (X=H, F, Cl, Br, CN, NH2, NO2, CH3 and N(CH3)2) as a working model at MP2(FC)/6-311++G(d,p) level of theory. The natural bond orbital (NBO) method as well as the quantum theory of atoms in molecules (AIM) is applied to characterize interactions in the studied complexes. In general, the pnicogen bonded systems are more stable than the corresponding hydrogen bonded cases. The strength of the interactions generally correlates well with the magnitudes of the negative electrostatic potentials of the nitrogen atom of isolated substituted benzonitrile (Vs,min(N)). The results indicate that increase in the electron withdrawing power of substituents is accompanied by decrease in the absolute value of Vs,min(N). Also, there are meaningful relationships between Vs,min(N) values and the results of AIM and NBO analyses in studied systems. Moreover, it is found that substituent effects on characteristics of P⋯N pnicogen and H⋯N hydrogen bonds can be expressed by Hammett constants." @default.
- W2743846543 created "2017-08-17" @default.
- W2743846543 creator A5017156511 @default.
- W2743846543 creator A5068092423 @default.
- W2743846543 creator A5075036114 @default.
- W2743846543 date "2017-10-01" @default.
- W2743846543 modified "2023-09-24" @default.
- W2743846543 title "A theoretical survey of substituent effects on the properties of pnicogen and hydrogen bonds in cationic complexes of PH 4 + with substituted benzonitrile" @default.
- W2743846543 cites W1492368541 @default.
- W2743846543 cites W1528130557 @default.
- W2743846543 cites W1533504098 @default.
- W2743846543 cites W1548914255 @default.
- W2743846543 cites W1580428823 @default.
- W2743846543 cites W1582608656 @default.
- W2743846543 cites W1590066451 @default.
- W2743846543 cites W1597773817 @default.
- W2743846543 cites W1645290768 @default.
- W2743846543 cites W1733994477 @default.
- W2743846543 cites W1868743140 @default.
- W2743846543 cites W1912373893 @default.
- W2743846543 cites W1964004579 @default.
- W2743846543 cites W1971163225 @default.
- W2743846543 cites W1971413830 @default.
- W2743846543 cites W1971543768 @default.
- W2743846543 cites W1978669290 @default.
- W2743846543 cites W1980663817 @default.
- W2743846543 cites W1983903651 @default.
- W2743846543 cites W1988226287 @default.
- W2743846543 cites W1993432683 @default.
- W2743846543 cites W2003213453 @default.
- W2743846543 cites W2004052472 @default.
- W2743846543 cites W2006728016 @default.
- W2743846543 cites W2010143602 @default.
- W2743846543 cites W2013681555 @default.
- W2743846543 cites W2013803574 @default.
- W2743846543 cites W2016373164 @default.
- W2743846543 cites W2016551175 @default.
- W2743846543 cites W2026352622 @default.
- W2743846543 cites W2026808299 @default.
- W2743846543 cites W2029667189 @default.
- W2743846543 cites W2032565890 @default.
- W2743846543 cites W2034934393 @default.
- W2743846543 cites W2038767330 @default.
- W2743846543 cites W2045530301 @default.
- W2743846543 cites W2049281887 @default.
- W2743846543 cites W2060671558 @default.
- W2743846543 cites W2063200470 @default.
- W2743846543 cites W2063249196 @default.
- W2743846543 cites W2070798086 @default.
- W2743846543 cites W2071922898 @default.
- W2743846543 cites W2078641649 @default.
- W2743846543 cites W2078777947 @default.
- W2743846543 cites W2080748295 @default.
- W2743846543 cites W2088915599 @default.
- W2743846543 cites W2089962804 @default.
- W2743846543 cites W2096058748 @default.
- W2743846543 cites W2116581045 @default.
- W2743846543 cites W2119519581 @default.
- W2743846543 cites W2122994520 @default.
- W2743846543 cites W2131974756 @default.
- W2743846543 cites W2132525235 @default.
- W2743846543 cites W2138841461 @default.
- W2743846543 cites W2141074519 @default.
- W2743846543 cites W2145685983 @default.
- W2743846543 cites W2148471524 @default.
- W2743846543 cites W2148941593 @default.
- W2743846543 cites W2160645676 @default.
- W2743846543 cites W2166633742 @default.
- W2743846543 cites W2239435974 @default.
- W2743846543 cites W2288427529 @default.
- W2743846543 cites W2314004643 @default.
- W2743846543 cites W2329118908 @default.
- W2743846543 cites W2339040788 @default.
- W2743846543 cites W2466464310 @default.
- W2743846543 cites W2489856749 @default.
- W2743846543 cites W264814889 @default.
- W2743846543 cites W2793166330 @default.
- W2743846543 cites W3139641332 @default.
- W2743846543 cites W625272620 @default.
- W2743846543 cites W630452196 @default.
- W2743846543 cites W2474873634 @default.
- W2743846543 doi "https://doi.org/10.1016/j.jmgm.2017.08.010" @default.
- W2743846543 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28841462" @default.
- W2743846543 hasPublicationYear "2017" @default.
- W2743846543 type Work @default.
- W2743846543 sameAs 2743846543 @default.
- W2743846543 citedByCount "1" @default.
- W2743846543 countsByYear W27438465432023 @default.
- W2743846543 crossrefType "journal-article" @default.
- W2743846543 hasAuthorship W2743846543A5017156511 @default.
- W2743846543 hasAuthorship W2743846543A5068092423 @default.
- W2743846543 hasAuthorship W2743846543A5075036114 @default.
- W2743846543 hasConcept C112887158 @default.
- W2743846543 hasConcept C130188946 @default.
- W2743846543 hasConcept C147597530 @default.
- W2743846543 hasConcept C152365726 @default.
- W2743846543 hasConcept C155647269 @default.
- W2743846543 hasConcept C178790620 @default.
- W2743846543 hasConcept C183882617 @default.
- W2743846543 hasConcept C185592680 @default.