THEORETICAL INVESTIGATION OF 2,6-DIFLUORO-4-NITROANILINE WITH SEMI-EMPIRICAL LEVELS OF THEORY

Nikolay Akatyev

2023

Closed access Metadata (CSL-JSON)
DOI 10.55956/huyg3105
Data confidence 70 medium
How this score is calculated

It is built from checkable properties of the record itself: whether the article has a DOI, how many independent sources confirmed its data, whether the required fields are filled in, and how recent the latest confirmation is. Disagreement between sources and a missing identifier lower it. A value of 80 or above means the record was published without further checking; 60 to 79 means it is published at reduced confidence, with a manual check advisable. A record verified by an editor by hand is never pushed below 90 by a recalculation. This scores our data about the article, not the article itself.

Abstract

Abstract. In this work quantum chemical approach was applied in order to investigate the electronic structure and certain properties of 2,6-difluoro-4-nitroaniline with a series of semi-empirical methods using the GAMESS software. Protic and aprotic Polarized Continuum solvent models were used to study the influence of the media to the electronic structure and geometry of the molecule. It has been found that calculations using solvent models make possibility to obtain more accurate results than for vacuum. The comparison of calculated results with the available XRD crystallographic data shows that all obtained values are within acceptable deviations.