Методом DFT/B3LYP/cc-pVTZ изучено проявление альтернации в величинах молекулярных параметров п-н-алкилоксибензойных кислот и их пиридиновых эфиров в зависимости от числа атомов углерода в радикалах. Установлено, что молекулярные характеристики, такие как геометрические параметры (длина, ширина, объем, вращательная постоянная)
MANIFESTATION OF THE EVEN-ODD EFFECT IN THE MOLECULAR PARAMETERS OF p-n-ALKYLOXYBENZOIC ACIDS AND THEIR PYRIDINE ESTERSIvanovo State University, 39 Ermak St., Ivanovo, 153025, Russia. E-mail: n.i.giricheva@mail.ru (length , width, volume, rotational constant)
The manifestation of alternation in changing of molecular parameters values of p-n-alkyloxybenzoic acids and their pyridine esters versus the number of carbon atoms in radicals was studied by DFT/B3LYP/cc-pVTZ method. It was found that molecular characteristics, such as geometric parameters
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