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在CCSD(T)/6-311+G(2df)//B3LYP/6-311+G(d)水平下,研究了四原子分子[GeCN2]的各个异构体的几何结构、红外振动光谱、相对能量及异构化和解离稳定性,构建了[GeCN2]势能面.我们得到了7个[GeCN2]异构体,包括5个直线型结构GeNCN(1),GeNNC(2),NGeCN(3),NGeNC(4),GeCNN(5)和2个环形结构Ge-cCNN(6)和Ge-cNCN(7).其中异构体5,6,7是我们新找到的构型,而且GeCNN(5)是整个势能面上稳定性仅次于GeNCN(1)的异构体.几何和电子结构分析表明,GeCNN(5)具有共轭叁键结构:Ge≡C—N≡N:.由于具有良好的热力学和动力学稳定性,异构体GeCNN(5)有望在实验中观测到.我们建议利用过渡金属羰基化合物的络合作用可以进一步稳定GeCNN(5).本研究为寻找新型含高周期元素的多重键化合物提供了理论线索.
The geometries, infrared vibrational spectra, and optical properties of four isomorphic molecules [GeCN2] were studied at the CCSD (T) / 6-311 + G (2df) // B3LYP / 6-311 + G We have obtained seven GeCN2 isomers, including five linear structures, GeNCN (1), GeNNC (2), NGeCN (3) ), NGeNC (4), GeCNN (5) and two ring structures Ge-cCNN (6) and Ge-cNCN (7), where isomers 5, 6 and 7 are our newly found configurations and GeCNN ( 5) is the second most stable GeGeNN (1) isomer in the whole potential energy plane. Geometrical and electronic structure analysis shows that GeCNN (5) has the conjugate triple bond structure: Ge≡C-N≡N: Good thermodynamics and kinetic stability, the isomer GeCNN (5) is expected to be observed experimentally.We suggest that the use of transition metal carbonyl complexes can further stabilize the GeCNN (5) .This study is looking for a new type with high cycle Elements of multiple bond compounds provide a theoretical clue.