Vibrational spectra of 3-phenylpropionic acid and L-phenylalanine
The Scaled Quantum Mechanical Force Field (SQMFF) methodology of Pulay has been applied to the DFT-computed force field of the 3-phenylpropionate (3PP) and L-phenylalaninate (PHE) anions in order to assign the respective vibrational spectra. The scale factors of simple molecules, e.g. benzene, glyci...
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| Published in | Journal of molecular structure Vol. 744; pp. 887 - 891 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
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Elsevier B.V
03.06.2005
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| Subjects | |
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| Abstract | The Scaled Quantum Mechanical Force Field (SQMFF) methodology of Pulay has been applied to the DFT-computed force field of the 3-phenylpropionate (3PP) and L-phenylalaninate (PHE) anions in order to assign the respective vibrational spectra. The scale factors of simple molecules, e.g. benzene, glycine and α-alanine, have been transferred to 3PP and PHE yielding a satisfactory agreement between the computed and the experimental frequencies for both molecules. These results provide a fairly good example of the usefulness of the SQMFF methodology to study the vibrational spectra of complex systems. |
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| AbstractList | The Scaled Quantum Mechanical Force Field (SQMFF) methodology of Pulay has been applied to the DFT-computed force field of the 3-phenylpropionate (3PP) and L-phenylalaninate (PHE) anions in order to assign the respective vibrational spectra. The scale factors of simple molecules, e.g. benzene, glycine and α-alanine, have been transferred to 3PP and PHE yielding a satisfactory agreement between the computed and the experimental frequencies for both molecules. These results provide a fairly good example of the usefulness of the SQMFF methodology to study the vibrational spectra of complex systems. |
| Author | Arenas, J.F. Castro, J.L. Ramírez, M.R. López Otero, J.C. |
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| CitedBy_id | crossref_primary_10_1080_07391102_2014_913505 crossref_primary_10_1021_jacs_7b03056 crossref_primary_10_1016_j_molstruc_2011_09_060 crossref_primary_10_1039_c3pp25337f crossref_primary_10_1063_1_3187033 crossref_primary_10_1016_j_molstruc_2022_132973 crossref_primary_10_1021_jp911865w crossref_primary_10_1021_cg100099w crossref_primary_10_1117_1_JBO_20_1_016007 crossref_primary_10_1016_j_saa_2021_120161 crossref_primary_10_1016_j_saa_2014_02_080 crossref_primary_10_1016_j_molstruc_2016_01_008 crossref_primary_10_1016_j_nima_2010_02_122 crossref_primary_10_1016_j_vibspec_2012_01_014 |
| Cites_doi | 10.1016/S0022-2860(03)00116-9 10.1063/1.441580 10.1021/ja00504a009 10.1016/0166-1280(93)87064-K 10.1007/BF00526422 |
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| Keywords | 3-phenylpropionate ion L-phenylalaninate ion Vibrational force field DFT calculations |
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| References | Bock, George, Trachtman (bib3) 1986; 69 Wang, Saebo, Pittman (bib4) 1993; 281 M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople Varsányi (bib7) 1969 Pulay, Fogarasi, Boggs (bib1) 1981; 74 Castro, López-Ramírez, López-Tocón, Otero (bib2) 2003; 651 Pulay, Fogarasi, Pang, Boggs (bib6) 1979; 101 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998. 10.1016/j.molstruc.2004.10.098_bib5 Castro (10.1016/j.molstruc.2004.10.098_bib2) 2003; 651 Wang (10.1016/j.molstruc.2004.10.098_bib4) 1993; 281 Pulay (10.1016/j.molstruc.2004.10.098_bib1) 1981; 74 Pulay (10.1016/j.molstruc.2004.10.098_bib6) 1979; 101 Varsányi (10.1016/j.molstruc.2004.10.098_bib7) 1969 Bock (10.1016/j.molstruc.2004.10.098_bib3) 1986; 69 |
| References_xml | – volume: 101 start-page: 2550 year: 1979 ident: bib6 publication-title: J. Am. Chem. Soc. contributor: fullname: Boggs – year: 1969 ident: bib7 article-title: Vibrational Spectra of Benzene Derivatives contributor: fullname: Varsányi – volume: 651 start-page: 601 year: 2003 ident: bib2 publication-title: J. Mol. Struct. contributor: fullname: Otero – volume: 69 start-page: 235 year: 1986 ident: bib3 publication-title: Theor. Chim. Acta contributor: fullname: Trachtman – volume: 281 start-page: 91 year: 1993 ident: bib4 publication-title: J. Mol. Struct. contributor: fullname: Pittman – volume: 74 start-page: 3999 year: 1981 ident: bib1 publication-title: J. Chem. Phys. contributor: fullname: Boggs – volume: 651 start-page: 601 year: 2003 ident: 10.1016/j.molstruc.2004.10.098_bib2 publication-title: J. Mol. Struct. doi: 10.1016/S0022-2860(03)00116-9 contributor: fullname: Castro – volume: 74 start-page: 3999 year: 1981 ident: 10.1016/j.molstruc.2004.10.098_bib1 publication-title: J. Chem. Phys. doi: 10.1063/1.441580 contributor: fullname: Pulay – volume: 101 start-page: 2550 year: 1979 ident: 10.1016/j.molstruc.2004.10.098_bib6 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja00504a009 contributor: fullname: Pulay – volume: 281 start-page: 91 year: 1993 ident: 10.1016/j.molstruc.2004.10.098_bib4 publication-title: J. Mol. Struct. doi: 10.1016/0166-1280(93)87064-K contributor: fullname: Wang – ident: 10.1016/j.molstruc.2004.10.098_bib5 – volume: 69 start-page: 235 year: 1986 ident: 10.1016/j.molstruc.2004.10.098_bib3 publication-title: Theor. Chim. Acta doi: 10.1007/BF00526422 contributor: fullname: Bock – year: 1969 ident: 10.1016/j.molstruc.2004.10.098_bib7 contributor: fullname: Varsányi |
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| SubjectTerms | 3-phenylpropionate ion DFT calculations L-phenylalaninate ion Vibrational force field |
| Title | Vibrational spectra of 3-phenylpropionic acid and L-phenylalanine |
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