FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4376604449> ?p ?o ?g. }

• W4376604449 endingPage "4406" @default.
• W4376604449 startingPage "4394" @default.
• W4376604449 abstract "The variation in the hydrogen bond (HB) strength has considerable consequences on the physicochemical properties of molecular clusters. Such a variation mainly arises due to the cooperative/anti-cooperative networking effect of neighboring molecules connected by HBs. In the present work, we systematically study the effect of neighboring molecules on the strength of an individual HB and the respective cooperativity contribution toward each of them in a variety of molecular clusters. For this purpose, we propose a use of a small model of a large molecular cluster called the spherical shell-1 (SS1) model. This SS1 model is constructed by placingg the spheres of an appropriate radius centered on X and Y atoms of the X–H···Y HB under consideration. The molecules falling within these spheres constitute the SS1 model. Utilizing this SS1 model, the individual HB energies are calculated within the molecular tailoring approach-based framework and the results are compared with their actual counterparts. It is found that the SS1 is a reasonably good model of large molecular clusters, providing 81–99% of the total HB energy estimated using the actual molecular clusters. This in turn suggests that the maximum cooperativity contribution toward a particular HB is due to the fewer number of molecules (in the SS1 model) directly interacting with two molecules involved in its formation. We further demonstrate that the remaining part of the energy or cooperativity (∼1 to 19%) is captured by the molecules falling in the second spherical shell (SS2) centered on the hetero-atom of the molecules in the SS1 model. The effect of increasing size of a cluster on the strength of a particular HB, calculated by the SS1 model, is also investigated. The calculated value of the HB energy remains unchanged with the increase in the size of a cluster, emphasizing the short-ranged nature of the HB cooperativity in neutral molecular clusters." @default.
• W4376604449 created "2023-05-17" @default.
• W4376604449 creator A5013723871 @default.
• W4376604449 creator A5015753626 @default.
• W4376604449 creator A5043771887 @default.
• W4376604449 date "2023-05-15" @default.
• W4376604449 modified "2023-10-13" @default.
• W4376604449 title "On the Short-Range Nature of Cooperativity in Hydrogen-Bonded Large Molecular Clusters" @default.
• W4376604449 cites W1970344638 @default.
• W4376604449 cites W1974873164 @default.
• W4376604449 cites W1979757300 @default.
• W4376604449 cites W1981453461 @default.
• W4376604449 cites W1996584812 @default.
• W4376604449 cites W1999145345 @default.
• W4376604449 cites W2001347538 @default.
• W4376604449 cites W2002719505 @default.
• W4376604449 cites W2009051102 @default.
• W4376604449 cites W2009700913 @default.
• W4376604449 cites W2017913163 @default.
• W4376604449 cites W2025232789 @default.
• W4376604449 cites W2027110470 @default.
• W4376604449 cites W2032599502 @default.
• W4376604449 cites W2037855859 @default.
• W4376604449 cites W2057119195 @default.
• W4376604449 cites W2068304618 @default.
• W4376604449 cites W2072565812 @default.
• W4376604449 cites W2084089671 @default.
• W4376604449 cites W2109061782 @default.
• W4376604449 cites W2110260741 @default.
• W4376604449 cites W2124779066 @default.
• W4376604449 cites W2142501550 @default.
• W4376604449 cites W2148624934 @default.
• W4376604449 cites W2165987614 @default.
• W4376604449 cites W2168553366 @default.
• W4376604449 cites W2312186602 @default.
• W4376604449 cites W2323909099 @default.
• W4376604449 cites W2339103331 @default.
• W4376604449 cites W2395521783 @default.
• W4376604449 cites W2594816406 @default.
• W4376604449 cites W3045533357 @default.
• W4376604449 cites W3082823089 @default.
• W4376604449 cites W3159988020 @default.
• W4376604449 cites W3180717122 @default.
• W4376604449 cites W3186281121 @default.
• W4376604449 cites W3204090003 @default.
• W4376604449 cites W4200278010 @default.
• W4376604449 cites W4220736143 @default.
• W4376604449 cites W4233828289 @default.
• W4376604449 cites W4241293338 @default.
• W4376604449 cites W4283075177 @default.
• W4376604449 cites W4296960031 @default.
• W4376604449 cites W4318263627 @default.
• W4376604449 doi "https://doi.org/10.1021/acs.jpca.3c00359" @default.
• W4376604449 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37186960" @default.
• W4376604449 hasPublicationYear "2023" @default.
• W4376604449 type Work @default.
• W4376604449 citedByCount "1" @default.
• W4376604449 crossrefType "journal-article" @default.
• W4376604449 hasAuthorship W4376604449A5013723871 @default.
• W4376604449 hasAuthorship W4376604449A5015753626 @default.
• W4376604449 hasAuthorship W4376604449A5043771887 @default.
• W4376604449 hasConcept C107824862 @default.
• W4376604449 hasConcept C112887158 @default.
• W4376604449 hasConcept C121332964 @default.
• W4376604449 hasConcept C1276947 @default.
• W4376604449 hasConcept C147597530 @default.
• W4376604449 hasConcept C159467904 @default.
• W4376604449 hasConcept C159985019 @default.
• W4376604449 hasConcept C164866538 @default.
• W4376604449 hasConcept C166014724 @default.
• W4376604449 hasConcept C178635117 @default.
• W4376604449 hasConcept C178790620 @default.
• W4376604449 hasConcept C185592680 @default.
• W4376604449 hasConcept C187250156 @default.
• W4376604449 hasConcept C18762648 @default.
• W4376604449 hasConcept C192562407 @default.
• W4376604449 hasConcept C199360897 @default.
• W4376604449 hasConcept C204323151 @default.
• W4376604449 hasConcept C32909587 @default.
• W4376604449 hasConcept C38652104 @default.
• W4376604449 hasConcept C41008148 @default.
• W4376604449 hasConcept C55493867 @default.
• W4376604449 hasConcept C59593255 @default.
• W4376604449 hasConcept C72422203 @default.
• W4376604449 hasConcept C97355855 @default.
• W4376604449 hasConceptScore W4376604449C107824862 @default.
• W4376604449 hasConceptScore W4376604449C112887158 @default.
• W4376604449 hasConceptScore W4376604449C121332964 @default.
• W4376604449 hasConceptScore W4376604449C1276947 @default.
• W4376604449 hasConceptScore W4376604449C147597530 @default.
• W4376604449 hasConceptScore W4376604449C159467904 @default.
• W4376604449 hasConceptScore W4376604449C159985019 @default.
• W4376604449 hasConceptScore W4376604449C164866538 @default.
• W4376604449 hasConceptScore W4376604449C166014724 @default.
• W4376604449 hasConceptScore W4376604449C178635117 @default.
• W4376604449 hasConceptScore W4376604449C178790620 @default.
• W4376604449 hasConceptScore W4376604449C185592680 @default.
• W4376604449 hasConceptScore W4376604449C187250156 @default.

• next