Konformačná analýza organických molekúl

Zodpovedný riešiteľ: Gatial Anton
Identifikátor: 3KONFORMERY

Anotácia
Ab initio výpočty energií konformérov organických molekúl a ich vibračných a NMR spektier

Referencia
Isomerizational and conformational study of methyl-2-cyano-3-methoxyacrylate and methyl-2-cyano-3-aminoacrylate and its N-methyl derivatives
Gatial A., Juhásová H., Gróf M., Kožíšek J., Milata V., Prónayová N., Matĕjka P.
J. Mol. Struct., 993, (2011) 232-242

Conformational and isomerizational studies of 3-N,N-dimethylhydrazino-2-acetyl propenenitrile using X-ray analysis, NMR and vibrational spectra, and ab initio calculations
Gróf M., Gatial A., Milata V., Prónayová N., Kožíšek J., Breza M., Matĕjka P.
J. Mol. Struct. 938, (2009) 97-110

Conformational studies of aminomethylene-malonic acid dimethylester and its N-methyl derivatives using vibrational spectroscopy, X-ray analysis and ab initio calculations
Gróf M., Gatial A., Matějka P., Kožíšek J., Milata V., Prónayová N.
J. Mol. Struct. 924-926, (2009) 54-61

Conformational and isomerizational studies of 3-N,N-dimethylhydrazino-2-methylsulfonyl propenenitrile using NMR and vibrational spectra, X-ray analysis and ab initio calculations
Gróf M., Gatial A., Milata V., Prónayová N., Kožíšek J., Breza M., Matĕjka P.
J. Mol. Struct. 891, (2008) 192-204

Conformational studies of 3-aminomethylene-2,4-pentanedione using vibrational and NMR spectra, and ab initio calculations
Gróf M., Gatial A., Milata V., Prónayová N., Sümmchen L., Salzer R.
J. Mol. Struct. 843, (2007) 1-13





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We are grateful to the HPC center at the Slovak University of Technology in Bratislava, which is a part of the Slovak Infrastructure of High Performance Computing (SIVVP project, ITMS code 26230120002, funded by the European region development funds, ERDF), for the computational time and resources made available.