我們在反射式飛行時間質譜儀（Reflectron Time-of- Fight Mass Spectrometer）中，利用過渡金屬離子與有機分子啶及吩反應生成錯合物，並結合光解離（photodissociation）技術，來探討金屬離子與有機分子之間的鍵能，並配合理論計算的結果，對這些錯合物作結構與鍵能方面的預測。
在Au+-(C5H5N)中，光解離之後的產物是C5H5N+，其過程中進行光誘導電荷轉移機制，鍵能大約是59.7 kcal/mol。在計算中發現Au+-(C5H5N)分子的結構有C2v及C1結構兩種，其金屬與有機分子之間的鍵能分別為67.0 kcal/mol與43.0 kcal/mol，而在C2v及C1結構之間有一過渡態，活化能約為5.8 kcal/mol。
在IB族過渡金屬離子與吩分子的實驗中，經由光解離所產生的產物均是C4H4S+，對Cu+-thiophene及Ag+-thiophene而言均是屬於光誘導電荷轉移機制，經鍵能換算後，Cu+-thiophene約是40 kcal/mol，而Ag+-thiophene約為30 kcal/mol。Au-thiophene+是單純的金屬離子與有機分子的斷鍵，其鍵能大約是58 kcal/mol。在理論計算方面，Cu+-thiophene及Ag+-thiophene均是屬於CS的結構，理論計算的鍵能分別是37.8及26.4 kcal/mol，而Au-thiophene+的計算結果有CS結構（能量約45.6 kcal/mol）及C1結構（能量約53.7 kcal/mol）兩種。

We have successfully produced Au+-pyridine, M(thiophene)+ (M = Cu, Ag, Au) via combination of laser vaporization technique and supersonic molecular beam in a time-of-flight mass spectrometer. From the viewpoint of the ionization energies, these complexes were treated as Au+-pyridine, Cu+-thiophene, Ag+-thiophene and Au-thiophene+. The photodissociative ligand-to-metal charge transfer was observed in all complex ions, except Au-thiophene+ species, proceeding a simple bond cleavage after absorption photon. The photofragment spectra were recorded as a function of the laser wavelength. The continuous and structureless bands were measured in all complexes. The thresholds of the fragment appearance determined the upper limits of the ground-state binding energies with 59.7 kcal/mol for Au+-pyridine, 40 kcal/mol for Cu+-thiophene, 30 kcal/mol for Ag+-thiophene, and 58 kcal/mol for Au-thiophene+. An ab-initio approach at MP2 level was employed to optimize the geometries of all complexes and the binding energies were obtained using CCSD(T) single point calculations. The binding energies measured from both Cu and Ag complexes were consistent with the theoretical predictions. Both Cu and Ag complexes exhibited CS symmetry in structures. However, the theoretical results of both Au+-pyridine and Au-thiophene+ showed the existence of the second isomers. Regarding to Au+-pyridine complex C1 symmetry is 24 kcal/mol less stable than C2V isomer in energy. On the other hand, C1 symmetry is 8.1 kcal/mol more stable than CS isomer in energy for Au-thiophene+.

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