Abstract
Vibrational characteristics of 2- nitrophenol have been investigated using experimental IR and Raman data and computational data using DFT method employing the 6-311++G** basis set available on Gaussian-09 software for the most stableconformer C-1. Complete vibrational assignments of the experimental IR and Raman bands have been proposed in light of the results obtained from the DFT computations and the PEDs computed using GAR2PED software. The optimized geometrical parameters suggest that the overall symmetry of the most stablemolecule is Cs. The molecule is expected to have three conformers. In the present article all the characterizations and the analyses of the lowest energy conformer of 2-NP have been studied. The charge transfer occurring in the molecule has been shown by HOMO–LUMO energy orbitals the energy gap of HOMO LUMO orbitals have been found 4.03eV. The mappings of electron density iso-surface with the electrostatic potential (ESP), has been carried out to get the information about the size, shape, charge density distribution and site of chemical reactivity of 2-NP. Current density and magnetic shielding of C-1 have been investigated. Some essential thermo molecular characteristics, namely, enthalpy, Gibb’s free energy, thermal energy, entropy, heat capacity, internal energy and the partition functions of the molecule have also been analyzed.
Highlights
Nitro phenols constitute a class of volatile organic compounds that is increasingly presented in urban as well as in natural environments [1,2,3]. These are important and versatile compounds in the industrial, agricultural and defence applications [4] and are frequently used as intermediates in the manufacture of explosives, pharmaceuticals, pesticides, pigments, dyes, rubber chemicals, lumber preservatives, photographic chemicals, etc. [5,6,7,8]. 2- Nitro-phenols (2-NP), in particular, poses significant health risks since it is a toxic to mammals, microorganisms and anaerobic bacteria
Extensive experimental and theoretical studies are reported on the structural and vibrational studies of mono-substituted phenols [9,10] dealing with their structural features, intra-molecular H-bonding parameters and the vibrational spectra [11,12,13,14], only few works of this kind exist on phenols [15,16,17,18]
In the present paper we have considered the vibrational characteristics of the most stableconformer conformers are -512.12911314 (C-1) only
Summary
Nitro phenols constitute a class of volatile organic compounds that is increasingly presented in urban as well as in natural environments [1,2,3]. The assignments of all the normal modes of vibration have been made on the basis of the computed PEDs. The experimental IR and Raman frequencies corresponding to the fundamental modes have been compared with the calculated fundamental frequencies in light of the PEDs. The molecular electrostatic potential (ESP) surface, used for the predicting sites and relative reactivity towards the electrophilic attack and in the studies of biological recognition and hydrogen bonding interactions, has been plotted and the complete thermo-molecular data analysis, complete description of global reactivity parameters and essential features of electro-magnetism of 2-NP have been investigated
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
