Title

Cocrystallization and Predictions of Cocrystal Structure Based on Electronegativity Calculations

School Name

Governor's School for Science and Mathematics

Grade Level

12th Grade

Presentation Topic

Chemistry

Presentation Type

Mentored

Abstract

In this research, the electronegativity of several compounds was calculated by a computer program and cocrystals were successfully grown. The compounds were assembled in the program, which output the information with which predictions were made pertaining to the structure of the cocrystals before their growth. Two observable crystals were created: one of 1,3-bis(pyridine-4-ylmethyl)urea and (E)-3-(perfluorophenyl)acrylic acid, and one of 1,3-bis(pyridine-4-ylmethyl)urea and 4,4’-dihydroxybenzophenone. The general predictions made by the group proved to be accurate, thus validating the predictions. Further research can be done to pre-emptively predict structures in more complex scenarios.

Location

Neville 106

Start Date

4-14-2018 11:45 AM

Presentation Format

Oral and Written

COinS
 
Apr 14th, 11:45 AM

Cocrystallization and Predictions of Cocrystal Structure Based on Electronegativity Calculations

Neville 106

In this research, the electronegativity of several compounds was calculated by a computer program and cocrystals were successfully grown. The compounds were assembled in the program, which output the information with which predictions were made pertaining to the structure of the cocrystals before their growth. Two observable crystals were created: one of 1,3-bis(pyridine-4-ylmethyl)urea and (E)-3-(perfluorophenyl)acrylic acid, and one of 1,3-bis(pyridine-4-ylmethyl)urea and 4,4’-dihydroxybenzophenone. The general predictions made by the group proved to be accurate, thus validating the predictions. Further research can be done to pre-emptively predict structures in more complex scenarios.