Abstract
Abstract Two conformations of minimum energy (I-syn and I-anti) were found in meta-aminobenzoic acid by the AMI semiempirical method. All the geometric parameters were optimized and compared with published data obtained by means of X-ray diffraction. The dipolar form of meta-aminobenzoic acid was also optimized by AM1. The vibrational spectra were computed in all cases. Several scale coefficients were used to improve the theoretical spectra. The total atomic charges, the electronic density and several thermodynamics parameters were also calculated.
Sign-in/Register to access full text options 
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.
