DFT Calculated xyz and log Files in Support of "Reaction Mechanism of Pd-catalyzed "CO-free" Carbonylation Reaction Uncovered by In situ Spectroscopy: The Formyl Mechanism"

Theoretically calculated xyz and log files for hydrogen, carbon monoxide, carbon dioxide, methane, methanol, methyl formate, butene, methyl pentanoate and multiple Pd-dtbpx complexes (dtbpx = 1,2-Bis(di-<em>tert</em>-butylphosphino)xylene) which catalyze the addition of HCOOMe/CO onto butene to form methyl pentanoate. All quantum chemical simulations were performed using the Gaussian16 software. The ground state equilibrium structures and electronic properties were obtained at the density functional (DFT) level of theory utilizing the B3LYP XC functional.The def2-SVP basis set as well as the respective core potentials were applied for all atoms. A subsequent vibrational analysis was carried out for each optimized ground state structure to verify that a minimum on the potential energy (hyper‑)surface (PES) was obtained. All calculations were performed including D3 dispersion correction with Becke-Johnson damping. An analogous computational setup was applied for the optimization of transition states (TSs), while an initial guess in the vicinity of the saddle point was at first obtained via the Nudged Elastic Band (NEB) method as implemented in pysisyphus with xtb.Thereafter, the TSs were obtained in Gaussian16 via the Berny algorithm, followed by a vibrational analysis to verify that a first-order saddle point on the PES was obtained.本数据集包含针对氢气、一氧化碳、二氧化碳、甲烷、甲醇、甲酸甲酯、丁烯、戊酸甲酯以及多种Pd-dtbpx配合物（dtbpx = 1,2-双(二叔丁基膦基)亚二甲苯基，1,2-Bis(di-tert-butylphosphino)xylene）的理论计算xyz坐标文件与日志文件；该类配合物可催化HCOOMe/CO加成至丁烯以生成戊酸甲酯。所有量子化学模拟均通过Gaussian16软件完成。基态平衡结构与电子性质通过基于B3LYP交换关联（XC）泛函的密度泛函（DFT）理论方法计算得到。所有原子均采用def2-SVP基组及其对应的有效核势。对每一个优化得到的基态结构执行振动频率分析，以确认其为势能（超）表面（PES）上的极小值点。所有计算均包含带有Becke-Johnson阻尼的D3色散校正。过渡态（TSs）的优化采用相同的计算方案，首先通过集成于pysisyphus且结合xtb的弹性带（Nudged Elastic Band, NEB）方法获取鞍点附近的初始猜测结构。随后在Gaussian16中通过Berny算法优化得到过渡态，并再次执行振动频率分析，以确认其为势能面上的一阶鞍点。