CONFORMATIONAL ANALYSIS OF THIAZOLE-5-CARBOXYLIC ACID USING DFT/TD-DFT METHODS
نویسندگان
چکیده
منابع مشابه
Calculation of Acidity Constants of Some Substituted Thiazole Derivatives Using DFT and UV Spectroscopic Methods
The acidity constants of the compounds, including five-membered heterocyclic (pyrrole, thiophene, furan or thiazole) ring systems were determined at 25oC in aqueous solitions, applying UV-Vis spectroscopic method that uses absorbance diagrams,. In order to explain the pKa values obtained, also the molecule conformations of the bases and their corresponding conjugate acids were investigated, app...
متن کامل5-Methylisoxazole-4-carboxylic acid
In the title compound, C(5)H(5)NO(3), the mol-ecule lies on a crystallographic mirror plane with one half-mol-ecule in the asymmetric unit. An intramolecular C-H⋯O inter-action is present. In the crystal, strong inter-molecular O-H⋯N hydrogen bonds result in the formation of a linear chain structure along [100], and there are also weak C-H⋯O hydrogen bonds between the chains which help to stabi...
متن کاملAttempts of activating carboxylic group of 3‐amine‐1H‐pyrazole‐5‐carboxylic acid using azide method
Despite the fact that this system is weakly represented in nature [1÷5], the pyrazole is well-known pharmacophore [6] and plays important role for broad-spectrum drugs. The derivatives containing pyrazole structure belong to group of antibiotics used against viral families containing RNA or DNA genome, such as e.g. HIV. Moreover, they are used as analgesic and anti-inflammatory drugs [1] and al...
متن کامل5-(Methoxycarbonyl)thiophene-2-carboxylic acid
In the title compound, C(7)H(6)O(4)S, a monoester derivative of 2,5-thio-phene-dicarboxylic acid, the carboxylic acid and the carboxylic acid ester groups are approximately coplanar with thio-phene ring, making a dihedral angle of 3.1 (4) and 3.6 (4)°, respectively. In the crystal structure, mol-ecules are connected by classical inter-molecular O-H⋯O hydrogen bonds, forming centrosymmetric dimers.
متن کاملanalysis of ruin probability for insurance companies using markov chain
در این پایان نامه نشان داده ایم که چگونه می توان مدل ریسک بیمه ای اسپیرر اندرسون را به کمک زنجیره های مارکوف تعریف کرد. سپس به کمک روش های آنالیز ماتریسی احتمال برشکستگی ، میزان مازاد در هنگام برشکستگی و میزان کسری بودجه در زمان وقوع برشکستگی را محاسبه کرده ایم. هدف ما در این پایان نامه بسیار محاسباتی و کاربردی تر از روش های است که در گذشته برای محاسبه این احتمال ارائه شده است. در ابتدا ما نشا...
15 صفحه اولذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering
سال: 2020
ISSN: 2667-4211
DOI: 10.18038/estubtda.820152