عنوان	Competition and interplay between Hydrogen, Tetrel, and Halogen bonds from interactions of COCl2 and HX (X = F, Cl, Br, and I)
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	Competition ,phosgene ,hydrohalides ,Tetrel
چکیده	The interaction between phosgene and hydrohalides resulted in the formation of Hydrogen, Tetrel, and Halogen bonds, which were analyzed using MP2/aug-cc-pVTZ level quantum chemistry calculations. A combination of geometrical, spectroscopic, and energetic parameters was used to analyze the obtained complexes. The most stable complexes were made by Hydrogen, Tetrel, and Halogen bonds, respectively. The electronegativity of the halogen atom determined how strong the interactions were. Natural bond orbitals (NBO), atoms in molecules (AIM), and molecular electrostatic potentials (MEPs) were used to analyze the nature and characteristics of all three types of interactions.
پژوهشگران	محمد مهدی مرادخانی (نفر اول)، علی نقی پور (نفر دوم)، یونس عباسی تیولا (نفر سوم)