Application of the AMYR calculating method on quinoxaline, 3-chloroquinoxaline, and 3-methylquinoxaline in the interaction with n water molecules (n varies from 1 to 6) was written by El Assyry, A.;Benali, B.;Boucetta, A.;Lakhrissi, B.. And the article was included in Journal of Structural Chemistry in 2014.Computed Properties of C8H5ClN2 This article mentions the following:
AMYR is a computer program for the calculation of mol. associations using Fraga’s pairwise atom-atom potential. The interaction energy is evaluated through a 1/R expansion. A pairwise dispersion energy term is included in the potential and corrected by a damping function. The program carries out energy minimizations through variable metric methods. The new version allows for the stationary point anal. of the intermol. potential by means of the Hessian eigenvalues. AMYR model is used for the first time in a calculation of quinoxaline, 3-chloroquinoxaline, and 3-methylquinoxaline mols. interacting with some water mols. Intermol. interaction energies are obtained and the stable conformation is determined in each case. The change conformation was considered at α ≈ (CNC) angle when the solute mols. are surrounded by n water mols. (1 ≤ n ≤ 6). In the experiment, the researchers used many compounds, for example, 6-Chloroquinoxaline (cas: 5448-43-1Computed Properties of C8H5ClN2).
6-Chloroquinoxaline (cas: 5448-43-1) belongs to quinoxaline derivatives. Quinoxalines have received a significant amount of attention due to their potential use in fighting various pathophysiological conditions like epilepsy, Parkinson’s, and Alzheimer’s diseases. They are well-known for application in organic light emitting devices, polymers and pharmaceutical agents. The quinoxaline-containing polymers are applicable in optical devices due to their thermal stability and low band gap.Computed Properties of C8H5ClN2
Referemce:
Quinoxaline – Wikipedia,
Quinoxaline | C8H6N2 | ChemSpider