Abstract—

A quantum chemical study was done on two compounds of proquazone and proquazone type calcilytics (6-methoxy-1-(propan-2-yl)-4-[4-(propan-2-yl)phenyl]-1,2 dihydroquinazolin-2-one), and (1-{[3-(2-hydroxyethoxy)phenyl]methyl}-6-(prop-2-yn-1-yloxy)-5-[3-(propan-2-yl)phenyl]-1,2-dihydroquinazolin-2-ol), as a calcium-sensing receptor. The study was done in gas phase using DFT/B3LYP method was considered to calculate the energetic behavior and the quantum chemical descriptors such as the energy gap between HOMO and LUMO, the total energy for various orbital transitions, chemical hardness, softness, electrophilicity index, electro-negativity. Besides, a theoretical study was done on the compounds, in order to study and examine the effect of changing the temperature of the molecule which was from (200 to 1000 K) on thermodynamics properties (enthalpy, entropy, heat capacity, and correlation properties). From the results obtained, there was a noticeable difference between the two compounds regarding the chemical parameters, where the first compound seems to be more stable than the second compound.

中文翻译：

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Proquazone 和 Proquazone 型方解石的两种化合物作为钙感应受体 (CaSR) 抑制谱的量子化学计算

摘要-

对 proquazone 和 proquazone 型钙化剂的两种化合物进行了量子化学研究（6-甲氧基-1-（丙-2-基）-4-[4-（丙-2-基）苯基]-1,2 二氢喹唑啉- 2-one)和(1-{[3-(2-羟基乙氧基)苯基]甲基}-6-(prop-2-yn-1-yloxy)-5-[3-(propan-2-yl)phenyl ]-1,2-dihydroquinazolin-2-ol)，作为钙感应受体。该研究是在气相中使用 DFT/B3LYP 方法进行的，用于计算能量行为和量子化学描述符，例如 HOMO 和 LUMO 之间的能隙、各种轨道跃迁的总能量、化学硬度、柔软度、亲电指数、电负性。此外，还对化合物进行了理论研究，以研究和检验从（200 到 1000 K）改变分子温度对热力学性质（焓、熵、热容和相关性）。从获得的结果来看，两种化合物在化学参数方面存在显着差异，其中第一种化合物似乎比第二种化合物更稳定。