The Cooperativity of C–H···F Blue-Shifting Hydrogen Bonds. Static and Dynamic Calculations on CF3H Dimer, Trimer and Tetramer

• Autorzy: Rodziewicz P. , Rutkowski K. S. , Melikova S. M.
• Języki publikacji: EN

Abstrakty

EN

Static and dynamic density functional theory calculations on CF3H dimer, trimer and tetramer are presented. All the structures analyzed present the cyclic C–H···F pattern. The energetic, geometrical and vibrational contributions resulting from cooperative effects have been analyzed. The Car-Parrinello molecular dynamics technique has been used to estimate the cooperative effects temperature dependence. The results of simulations might support future molecular beam or supersonic jet experimental studies.

Słowa kluczowe

EN

conventional and improper hydrogen bonds; cooperative effects; density functional calculations; molecular dynamics

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 5
• Strony: 1075--1084
• Opis fizyczny: Bibliogr. 41 poz., rys.

Twórcy

autor

Rodziewicz P.

autor

Rutkowski K. S.

autor

Melikova S. M.

• Interdisziplinaeres Zentrum fuer Molekulare Materialien (ICMM) und Com puter-Chemie-Centrum (CCC), De part ment Chemie und Pharmazie, Friedrich-Al ex an der-Universitaet Erlangen-Nuernberg, Naegelbachstr. 25, D-91052 Erlangen, Ger many, Tel: ++49 9131,

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