Fractional Charge Density Functional Theory and Its Application to the Electro-Inductive Effect

Abstract

We employed the chemical potential neutralization principle to demonstrate that fractional electrons are involved in the electro-inductive effect as well as the vibrational Stark effect. By the chemical potential model, we were able to deduce that the frontier molecular orbitals of immobilized molecules can provide valuable insight into these effects. To further understand and quantify these findings, we introduced fractional charge density functional theory (FC-DFT), a canonical ensemble approach for open systems. This method allows for the calculation of electronic energies, nuclear gradients, and the Hessian matrix of fractional electronic systems. To correct the spurious delocalization error commonly found in approximate density functionals for small systems, we imposed the Perdew-Parr-Levy-Balduz (PPLB) condition through linear interpolation of two adjacent integer points (LI-FC-DFT). Although this approach is relatively simple in terms of molecular modeling, the results obtained through LI-FC-DFT calculations predict the same trend seen in experimental reactivity and the frequency change of immobilized molecules.

An Analysis of AI-Generated Laboratory Reports across the Chemistry Curriculum and Student Perceptions of ChatGPT

“…94 Drawing from our data as well as a topic-focused "conversation" with ChatGPT (provided in the Supporting Information), we suggest some initial ways 12−14 It is also the acknowledged use of ChatGPT in some recent research articles. 15,16 (3) Execution and Revision of AI-Generated Protocols. AI has great potential for helping to develop lab protocols, but as described above, it gives experimental details that often do not fit a given real-life lab.…”

“…2−9 Some authors are using and acknowledging ChatGPT for manuscript text generation and/or improvement (Figure 1). 15,16 As per the guidelines of this Journal, 17 we acknowledge our use of ChatGPT for a conversation about its implementation in classrooms. Conversely, use of AI tools is not allowed for some academic applications; for example, as of June 2023, the NIH forbids the use of AI for peer review, citing a lack of confidentiality.…”

“…Based on these data, we offer our own perspectives and considerations on the fit of generative AI in the chemistry curriculum. We offer some possible mitigation approaches for 15 (left) and second 16 (right) articles ever to cite ChatGPT use for language improvement within the ACS family of journals. those seeking to discourage student use as well as some suggestions for how to incorporate ChatGPT into laboratory writing assignments.…”

“…Figure1. Acknowledgments sections from the first15 (left) and second16 (right) articles ever to cite ChatGPT use for language improvement within the ACS family of journals.…”