Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex
Järvinen, T., Lundell, J., & Dopieralski, P. (2018). Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex. Theoretical Chemistry Accounts, 137(7), Article 100. https://doi.org/10.1007/s00214-018-2280-6
Julkaistu sarjassa
Theoretical Chemistry AccountsPäivämäärä
2018Tekijänoikeudet
© Springer-Verlag GmbH Germany, part of Springer Nature 2018
In this article, we present results from ab initio molecular dynamics simulation of overtone excitation in formic acid monomer and its water complex in the gas phase. For the monomer, a conformation change is observed employing both OH and CH vibrational excitations, which supports experimental findings. In the formic acid–water complex, interconversion also takes place, but it proceeds via hydrogen exchange rather than via intramolecular reaction. Simulations raise a question on effect of quantum and matrix effects to the results. Also, a brief test of different computation methods was done on the system.
Julkaisija
SpringerISSN Hae Julkaisufoorumista
1432-881XJulkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/28141929
Metadata
Näytä kaikki kuvailutiedotKokoelmat
Rahoittaja(t)
Suomen AkatemiaRahoitusohjelmat(t)
Akatemiahanke, SALisätietoja rahoituksesta
This research was supported by the Academy of Finland research project “Vibrational excitation induced chemistry” (Proj. No 286844), and we (P.D.) gratefully acknowledge financial support from the National Science Center Poland (2016/23/B/ST4/01099).Lisenssi
Samankaltainen aineisto
Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.
-
Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating
Juarez Mosqueda, Rosalba; Malola, Sami; Häkkinen, Hannu (Springer, 2019)Despite the great success in achieving monodispersity for a great number of monolayer-protected clusters, to date little is known about the dynamics of these ultra-small metal systems, their decomposition mechanisms, and ... -
Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. II : Vibrational Overtone Excitations
Kosendiak, Iwona; Ahokas, Jussi M.E.; Krupa, Justyna; Lundell, Jan; Wierzejewska, Maria (MDPI, 2019)Structural changes of glycolic acid (GA) complex with nitrogen induced by selective overtone excitation of the νOH mode were followed in argon matrices using FTIR spectroscopy. For the most stable SSC1 complex present in ... -
Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen
Krupa, Justyna; Wierzejewska, Maria; Lundell, Jan (MDPI AG, 2022)Weak complexes of isocyanic acid (HNCO) with nitrogen were studied computationally employing MP2, B2PLYPD3 and B3LYPD3 methods and experimentally by FTIR matrix isolation technique. The results show that HNCO interacts ... -
Growth, single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular dynamics simulations, molecular docking, physico-chemical characterization and biological activity of novel thiocyanic complex with zinc transition metal precursor
Makhlouf, Jawher; El Bakri, Youness; Valkonen, Arto; Saravanan, Kandasamy; Ahmad, Sajjad; Smirani, Wajda (Elsevier, 2022)The present work undertakes the study of novel thiocyanic complex, which have been obtained due to the interaction of cationic entities with the thiocyanate ligands. In fact, these latter are added to a transition metal ... -
Selective recognition of aromatic hydrocarbons by endo-functionalized molecular tubes via C/N-H⋅⋅⋅π interactions
Huang, Guo-bao; Liu, Wei-Er; Valkonen, Arto; Yao, Huan; Rissanen, Kari; Jiang, Wei (Elsevier Ltd; Chinese Chemical Society, 2018)Molecular recognition of aromatic hydrocarbons by four endo-functionalized molecular tubes has been studied by 1H NMR spectroscopy, computational methods, and single crystal X-ray crystallography. The binding selectivity ...
Ellei toisin mainittu, julkisesti saatavilla olevia JYX-metatietoja (poislukien tiivistelmät) saa vapaasti uudelleenkäyttää CC0-lisenssillä.