Abstract
The infrared spectra of Histidine molecule have been recorded in the Nujoll mull as well as in aqueous solution in the range 400–4000 cm−1. The Raman spectrum of the same molecule has also been measured. The different protonated/deprotonated forms of imidazole ring which contains different forms of Histidine1, Histidine2, Histidine3 and Histidine4 have been studied with DFT and RHF methods using several basis sets. A comparison of energies of the two neutral tautomers (Histidine1 and Histidine2) indicates that Histidine1 is more stable as compared to Histidine2 while Histidine3 (imidazolium cation) is the most stable in gas phase. The selected geometrical parameters and theoretically calculated frequencies for the above-mentioned form of Histidine were also proposed. The observed IR and Raman bands of Histidine molecule are assigned to different modes on the basis of calculated frequencies, their intensities and available literature values.
Similar content being viewed by others
References
R D Suenram and F J Lovas J. Mol. Spectrosc. 72 372 (1978)
R D Suenram and F J Lovas J. Am. Chem. Soc. 102 7180 (1980)
K Iijima, K Tanaka and S Onuma J. Mol. Struct. 246 257 (1991)
K Iijima and B Beagley J. Mol. Struct. 248 133 (1991)
F Blomberg, W Mauer and H Ruterjans J. Am. Chem. Soc. 99 8149 (1977)
I Ashikawa and K Itoh Biopolymers 18 1859 (1979)
I Ashikawa and K Itoh Biopolymers 18 1859 (2004)
K Hasegawa, Taka-aki Ono and T Noguchi J. Phys. Chem. B104 4253 (2000)
K Hasegawa, Taka-aki Ono and T Noguchi J. Phys. Chem. A106 3377 (2002)
Akira Toyama, Kunio Ono, Shinji Hashimoto and Hideo Takeuchi J. Phys. Chem. A106 3403 (2002)
Weixin Fei, Amareshwar Kumar Rai, Zhiwen Lu and Z J Lin J. Molecular Structuure (Theochem) 895 65 (2009)
A K Rai, W Fei, Z Lu and Z J Lin J. Theoretical Chemistry Account 124 37 (2009)
J G Mesu, T Visser, F Soulimani and B M Weckhuysen Vibrational Spectroscopy 39 114 (2005)
C Lee, W Yang and R G Parr Phys. Rev. B37 785 (1988)
E B Wilson, (Jr), J C Decius and P C Cross Molecular Vibration (New York: Mc Graw Hill) (1955)
Gaussian 03, Revision A.1, M J Frisch, G W Trucks, H B Schlegel, G E Scuseria, M A Robb, J R Cheeseman, J A Montgomery, (Jr), T Vreven, K N Kudin, J C Burant, J M Millam, S S Iyengar, J Tomasi, V Barone, B Mennucci, M Cossi, G Scalmani, N Rega, G A Petersson, H Nakatsuji, M Hada, M Ehara, K Toyota, R Fukuda, J Hasegawa, M Ishida, T Nakajima, Y Honda, O Kitao, H Nakai, M Klene, X Li, J E Knox, H P Hratchian, J B Cross, C Adamo, J Jaramillo, R Gomperts, R E Stratmann, O Yazyev, A J Austin, R Cammi, C. Pomelli, J W Ochterski, P Y Ayala, K Morokuma, G A Voth, P Salvador, J J Dannenberg, V G Zakrzewski, S Dapprich, A. D Danniels, M C Strain, O Farkas, D K Malick, A D Rabuck, K Raghavachari, J B Foresman, J V Ortiz, Q Cui, A G Baboul, S Clifford, J Cioslowski, B B Stefanov, G Liu, A Liashenko, P Piskorz, I Komaromi, R L Martin, D J Fox, T Keith, M A Al-Laham, C Y Peng, A Nanayakkara, M Challacombe, P M W Gill, B Johnson, W Chen, M W Wong, C Gonzalez and J A Pople Gaussian, Inc. (Pittsburgh PA) (2003)
E M Marti, Ch Methivier, P Dubot and C M Pradier J. Phys. Chem. B107 10785 (2003)
N Wellner and G Zundel J. Mol. Struct. 317 249 (1994)
S R de Andrada Leite, M A Coutos dosSantos, C R Carobelli, A M Galindo Massabni Spectrochimica Acta A55 1185 (1999)
F J Ramirez, I Tunon, J A Collado and E Silla J. Am. Chem. Soc. 125 2328 (2003)
S Olsztynska, K Komorowska, L Vrielynck and N Dupuy Appl. Spectrosc. 55 901 (2001)
M Majoube, P Millie and G Vergoten J. Mol. Struct. 344 21 (1995)
I Ashikawa and K Itoh Chem. Lett. 7 681 (1978)
J W Ochterski Vibrational Analysis in Gaussian Gaussian Inc. (Pittsburg, PA) (2000)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Kumar, S., Rai, A.K., Rai, S.B. et al. Infrared and Raman spectra of Histidine: an ab initio DFT calculations of Histidine molecule and its different protonated forms. Indian J Phys 84, 563–573 (2010). https://doi.org/10.1007/s12648-010-0039-6
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s12648-010-0039-6