computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...

Computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: a DFT/TD-DFT study

We discuss theoretically the geometric and electronic structure properties of the thiazolidinedione derivative A and its hydrogen-bonded complex in dimethylformamide (DMF) solution in the S0 and S1 states. To gain insight into the photoinduced coupled excited-state proton transfer (ESPT) and twisted intramolecular charge transfer (TICT) associated with intermolecular hydrogen bonding, the poten...

computational study of three dimensional potential energy surfaces in intermolecular hydrogen bonding of cis-urocanic acid

0

the relationship between learners critical thinking ability and their performance in the reading sections of the tofel and ielts test

the study reflected in this thesis aims at finding out relationships between critical thinking (ct), and the reading sections of tofel and ielts tests. the study tries to find any relationships between the ct ability of students and their performance on reading tests of tofel and academic ielts. however, no research has ever been conducted to investigate the relationship between ct and the read...

a comparative study of the relationship between self-, peer-, and teacher-assessments in productive skills

تمایل به ارزیابی جایگزین و تعویض آن با آزمون سنتی مداد و کاغذ در سالهای اخیر افزایش یافته است. اکثر زبان آموزان در کلاس های زبان از نمره نهایی که استاد تعیین میکند ناراضی اند. این تحقیق جهت بررسی ارزیابی در کلاس های زبان انگلیسی به هدف رضایتمندی زبان آموزان از نمره هایشان انجام گرفته است که در آن نمرات ارائه شده توسط سه گروه ارزیاب (ارزیابی خود دانشجو، همسالان واستاد) در مهارت های تولید (تکل...