Đang chuẩn bị liên kết để tải về tài liệu:
A theoretical investigation on the activation of small molecules by a disilenide: A DFT prediction

Không đóng trình duyệt đến khi xuất hiện nút TẢI XUỐNG Tải xuống

Herein, we proposed several mechanistic scenarios for activation of small molecules (NH3, CO2, CS2, H2, CH4, N2, and N2O) by a disilicon analogue of a vinyl anion (1H) using density functional theory (DFT) calculations. The DFT results established that all the possible reactions to yield a variety of potential products have an exergonic nature except for the activation of N2 with the obtained overall energy of ∆G = 33.6 kcal mol−1. Moreover, the highest exergonic character was ∆G = −95.8 kcal mol−1 for N2O. Therefore, the findings reveal that 1H can be considered a suitable candidate for activation of NH3, CO2, CS2, H2, CH4, and N2O under metal-free conditions. |