Def2 Basis Sets and 1-Iodopentane

Alexander Seys
Alexander Seys

Alex is a rising junior (’23) from San Jose, CA. He is double-majoring in chemistry and mathematics. Outside of the classroom, he is a member of the Wesleyan mock trial team and co-president of challah for hunger. After Wesleyan, he plans to either continue chemistry research or attend law school.

Abstract: 1-iodopentane is one in a series of iodine-containing molecules the Novick Lab has studied. Iodine is a good substitute for xenon, being close in structure and significantly cheaper in cost. The quantity of electrons iodine possesses, however, poses a unique issue when simulating the molecule to determine its structure. Gaussian 16 Rev. C.01 simulations were conducted to obtain rotational constants and were compared to data obtained from our Balle-Flygare Fourier-transform microwave (FTMW) spectrometer. Results showed that as the precision of the calculations increased, the rotational constants approached the fitted constants, but the AAA conformer suggests that the basis sets used predicted the molecule incorrectly.


Alexander Seys (Chemistry)

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