International Science Community Association Research Journal of Recent Sciences 2277 - 2502 2 ISC-2012 2013 February 2 Electronic structure, Non-linear properties and Vibrational analysis of ortho, meta and para -Hydroxybenzaldehyde by Density Functional Theory 150 157 EN Ahirwar J.R. 1 Department of Botany, Govt. College Niwari, District-Tikamgarh, M.P. INDIA Erhabor J.O. 1 Departement of Plant Biology and Biotechnology, University of Benin, P.M.B 1154, Benin City, NIGERIA Idu M. 2 Benson Idahosa University, PMB, 110, Benin City, NIGERIA Udo F.O. 3 Mehta Kavit 1 Mehsana Urban Institute of Sciences, Ganpat University, Ganpat Vidyanagar, Kherwa, Dist. Mehsana, North Gujarat, INDIA Patel B.N. 2 M.G. Science Institute, Navrangpura, Ahmadabad, INDIA Jain B.K. 3 Mishra Bishwambhar 1 Instrumental and Food Analysis Laboratory, School of Bio Sciences and Technology, VIT University, Vellore, Tamil Nadu, INDIA Suneetha Vuppu 2 Surekha M. 1 Toxicology Laboratory, Department of Botany, Kakatiya University, Warangal, Andhra Pradesh, INDIA Kiran S. 2 Naresh A. 3 Reddy S.M. 4 Krishania Suman 1 Department of Life Sciences,The IIS University, SFS Mansarovar, Jaipur -20 (Raj) INDIA Agarwal Kalpana 2 Kelkar TusharS. 1 Environmental Sciences Research Laboratory, Department of Botany, Wilson College, Mumbai, INDIA Bhalerao SatishA. 2 Naina Thangaraj 1 School of Biosciences and Technology, VIT University, Vellore, Tamil Nadu, INDIA Sharan Siddharth 2 Vuppu Suneetha 3 Javed Ahmad 1 Department of biochemical Engineering and Food Technology, Harcourt butler technological Institute, Kanpur, INDIA Khan Iffat 2 Department of Bioscience, Integral University Lucknow, INDIA Ashfaq Ahmad 3 kaushar Imam 4 Dubey S. 1 MVJ College of Engineering, Bangalore, Karnataka, INDIA. Kherwa V. 2 Department of Chemistry, C.D.L.University, Sirsa 125055, Haryana, INDIA. Kherwa V. 1 Department of Chemistry, C.D.L. University, Sirsa 125055, Haryana, INDIA Dubey S. 2 Department of Chemistry, MVJ College of Engineering, Bangalore, Karnataka, INDIA PatelKetan B. 1 Government Science College, Department of Chemistry, Gandhinagar, Gujarat, INDIA Patel YogeshM. 2 Patel RakshaB. 3 Udaykumar P. 1 Department of Chemistry, Birla Institute of Technology and Science, Pilani – K.K. Birla Goa Campus, Zuarinagar, Goa, INDIA Khanna T. 2 Behera R.N. 3 Hassan S.Z. 1 Department of Chemical Engineering, Indian Institute of Technology Bombay, Mumbai, INDIA Chopade S.A. 2 Vinjamur M. 3 LalMohan 1 Department of Chemistry, Jai Narain Vyas University, Jodhpur, Rajasthan, INDIA Gangotri K.M. 2 Sindhu Joseph 1 School of Environmental Studies, Cochin University of Science and Technology, Kochi 682022, INDIA Jyothi K.P. 2 SujaP. Devipriya 3 Suguna Yesodharan 4 Yesodharan E.P. 5 Lakdawala M.M. 1 Chemistry Department, S P T Arts and Science College, Godhra, Gujarat, INDIA Lakdawala J.M. 2 Prime interior, Vapi, Gujarat, INDIA Rojith G. 1 School of Environmental Studies, Cochin University of Science and Technology, Cochin, Kerala, India BrightSingh I.S. 2 Ariponnammal S. 1 Department of Physics, Gandhigram Rural Institute, Deemed University, Gandhigram, Dindigul District, TamilNadu, INDIA Srinivasan T. 2 Ariponnammal S. 1 Department of Physics, Gandhigram Rural Institute, Deemed University, Gandhigram, Dindigul District, Tamil Nadu, INDIA Martínez-Hilders Andrea 1 Departamento de Ciencias Biol�gicas, Decanato de Agronom�a, Universidad Centroccidental Lisandro Alvarado, Barquisimeto, VENEZUELA Mendoza Yuraima 2 Peraza Dasybel 3 Laurentin Hern�n 4 Shukla Niharika 1 Department of Genetics and Plant Breeding, Jawaharlal Nehru Agricultural University Jabalpur, INDIA Nannu Shafakatullah 1 Department of Bio-Sciences, Mangalore University, Mangalagangothri, Karnataka, INDIA Shetty Sowmyashree 2 OrisonLobo Reema 3 Krishnamoorthy M. 4 Prasad Chandan 1 Dept. of Chemistry, D.A.V College, Kanpur, INDIA Mishra R.P. 2 R and D Division, MRD Life Sciences, Lucknow, INDIA Ali Asif 3 Integral University, Lucknow, INDIA Gangwar V.S. 4 Dept of Chemistry, V.S.S.D College, Kanpur, INDIA Chand Shweta 5 Dept of Chemistry, Christ Church College, Kanpur, INDIA Maru R.N. 1 JJT University, Rajasthan, INDIA Patel R.S. 2 Department of Biology, KKSJ Maninagar Science College, Ahmedabad, Gujarat, INDIA Jyothi K.P. 1 School of Environmental Studies, Cochin University of Science and Technology, Kochi, INDIA Sindhu Joseph 2 Suguna Yesodharan 3 Yesodharan E.P. 4 HridayN. Mishra 1 Physics Department, University of Lucknow, Lucknow, INDIA Srivastava RajeshKumar 2 Narayan Vijay 3 Chand Satish 4 Sachan AlokKumar 5 Shukla VikasKuamr 6 Prasad Onkar 7 Sinha Leena 8 > Research Paper 2012 12 1 2013 February 2 The present communication is aimed at comparing the molecular structural properties, vibrational and energetic data of ortho, meta and para hydroxybenzaldehyde, in gas phase, due to their commercial importance. The ground state properties of the title molecules have been calculated employing DFT/ B3LYP level of theory using the 6-311++G(d,p) basis set. The mean polarizability of all the three isomers are found to be nearly same in the range 88.415 to 90.933/a.u., but the dipole moment for ortho and meta hydroxybenzaldehyde are calculated to be 5.0201 and 4.9101 Debye whereas the dipole moment for para hydroxybenzaldehyde has slightly lower value at 3.4655 Debye. The first static hyperpolarizability of ‘p’- hydroxybenzaldehyde is found to be 1.5 times higher to that of ‘m’-hydroxybenzaldehyde ad 5 times higher tha ‘o’- hydroxybenzaldehyde. MESP surfaces have also been drawn and compared. In order to obtain a complete description of molecular dynamics, vibrational wavenumber calculation along with the normal mode analysis, have been carried out at the DFT level. The calculated spectra of the molecules agree well with the experimental data. Copyright@ International Science Community Association