American Journal of Quantum Chemistry and Molecular Spectroscopy


Volume 7, Issue 1, June 2023

  • Configurational and Conformational Analysis of 5-deoxy-5-iodo-α,β-D-ribose with 3-Sphere Approach

    Carmen-Irena Mitan, Emeric Bartha, Anca Hirtopeanu, Carmen Stavarache, Constantin Draghici, Miron Teodor Caproiu, Maria Maganu, Petru Filip

    Issue: Volume 7, Issue 1, June 2023
    Pages: 1-8
    Received: Mar. 07, 2023
    Accepted: Mar. 27, 2023
    Published: Apr. 11, 2023
    Abstract: Configurational and conformational analysis with 3-Sphere approach on selective iodination of α, β-methyl D-ribofuranose (2-α:2-β) with iodotriphenilphosphonium iodide complex [Ph3P+I]I- generated in situ, under RT, reflux, microwave and sonochemistry. Introduction of the unit and hypersphere trigonometric equations, under Hopf fibration and Lie al... Show More
  • 3-Sphere Torsional Angles and Six Membered Ring Conformation

    Emerich Bartha, Carmen-Irena Mitan, Petru Filip

    Issue: Volume 7, Issue 1, June 2023
    Pages: 9-15
    Received: Mar. 16, 2023
    Accepted: Apr. 04, 2023
    Published: Apr. 24, 2023
    Abstract: The conformation of six membered ring, 1,3,4-tri-o-acetyl-2-azido-6-bromo-2,6-dideoxy-D-galactose α-1 and β-1, and 2,6-dideoxy-2,6-imino- D-talonic acid 2D and L-talonic acid 2L, is analyzed inscribing two five membered ring on six membered ring. Altona’s five membered ring conformational parameters, phase angles of the pseudorotation P1, P2 [deg] ... Show More
  • The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study

    Ying Ye, Qingxu Li

    Issue: Volume 7, Issue 1, June 2023
    Pages: 16-19
    Received: Mar. 28, 2023
    Accepted: Apr. 12, 2023
    Published: Apr. 27, 2023
    Abstract: Polyacetylene, as the simplest and the most typical conjugated polymer system with great potentials in electronics industry, was intensively studied both experimentally and theoretically in the recent decades. Many important issues about polyacetylene have been made clear, but there are still some important questions to be answered by further study... Show More