Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

The complete basis set methods CBS-4, CBS-QB3, and CBS-APNO, and the Gaussian methods G2 and G3 were used to calculate the gas phase energy differences between six different carboxylic acids and their respective anions. Two different continuum methods, SM5.42R and CPCM, were used to calculate the free energy differences of solvation for the acids and their anions. Relative pKa values were calculated for each acid using one of the acids as a reference point. The CBS-QB3 and CBS-APNO gas phase calculations, combined with the CPCM/HF/6-31+G(d)//HF/6-31G(d) or CPCM/HF/6-31+G(d)//HF/6-31+G(d) continuum solvation calculations on the lowest energy gas phase conformer, and with the conformationally averaged values, give results accurate to ½ pKa unit. © 2001 American Institute of Physics.

In the Loop: One Librarian's Experiences Teaching Within First-Year Learning Communities

Unique as snowflakes, learning communities are formed in countless ways. Some are designed specifically for first-year students, while others offer combined or clustered upper-level courses. Most involve at least two linked courses, and some add residential and social components. Many address core general education and basic skills requirements. Learning communities differ in design, yet they are similar in striving to enhance students' academic and social growth. First-year learning communities foster experiences that have been linked to academic success and retention. They also offer unique opportunities for librarians interested in collaborating with departmental faculty and enhancing teaching skills. This article will explore one librarian's experiences teaching within three first-year learning communities at Buffalo State College.