The present work reports the case study on molecular complexation of a designed porphyrin, namely, 10,20-Bis(trans-1-amino-2-phenylethyl)-porphyrin-Zn^II (1) with fullerenes C₆₀ and C₇₀ in toluene and 1,2-dichlorobenzene (DCB). As evidenced from both UV–vis and steady state fluorescence studies, the interaction is considered to be purely non-covalent in nature. Calculation of the binding constants value (K) of the C₆₀ (i.e., K_C60-1 = 3675 dm³·mol⁻¹ in toluene and 4050 dm³·mol⁻¹ in DCB) and C₇₀ complexes of 1 (i.e., K_C70-1 = 18,630 dm³·mol⁻¹ in toluene and 20,105 dm³·mol⁻¹ in DCB) reveal that size selective non-covalent interaction prevails in present work as selectivity of binding between C₇₀ and C₆₀ (K_C70/K_C60) is estimated to be same, i.e., K_C70/K_C60 ~ 5.1 measured both in toluene and DCB. Steady state fluorescence measurements elicit that the quenching of fluorescence of 1 in presence of C₇₀ in DCB occurs via both static and dynamic quenching pathway. The values of k_CS^s (and φ_CS^s) for the C₆₀-1 and C₇₀-1 systems are evaluated to be 8.95 × 10⁶ s⁻¹ (and 0.037) and 2.10 × 10⁷ s⁻¹ (and 0.083) in DCB, respectively, which provides very good support in favour of charge separation as well as formidable quenching in case of C₇₀-1 system compared to C₆₀-1 system. Explicit DFT calculations in vacuo predict the geometry on orientation of bound guest (here fullerenes) with the donor (here 1) and extend very good thermodynamic support in favour of the high value of K for the C₇₀-1 system compared to C₆₀-1 system with the help of theoretically calculated heat of formation (ΔH_f⁰) value of such systems, i.e., ΔH_f⁰ (C₆₀-1) = −2.338 kcal·mol⁻¹ and ΔH_f⁰ (C₇₀-1) = −42.802 kcal·mol⁻¹ (side-on orientation of C₇₀).

本工作报道了一种设计的卟啉，即10,20-双（反-1-氨基-2-苯基乙基）-卟啉-Zn ^II（1）与富勒烯C ₆₀和C ₇₀在甲苯中的分子络合的案例研究。和1,2-二氯苯（DCB）。从紫外可见光谱和稳态荧光研究都可以看出，这种相互作用本质上被认为是纯非共价的。的结合常数的值（计算ķ）作为C ₆₀（即，ķ _{C60- 1}  = 3675分米³ ·摩尔^-1的甲苯溶液和4050分米³ ·摩尔^-1在DCB）和C ₇₀的复合物1（即，ķ _{C70- 1}  = 18630分米³ ·摩尔^-1的甲苯溶液和20105分米³ ·摩尔^-1在DCB）揭示在目前的工作中该尺寸选择性非共价相互作用的获胜其形式为C之间的结合选择性₇₀和C ₆₀（ķ _C70 / ķ _C60）被估计为相同的，即，ķ _C70 / ķ _C60  〜5.1的甲苯溶液和DCB测量两者。稳态荧光测量结果表明存在C _70时1的荧光猝灭DCB中的β-氨基丁酸通过静态和动态淬灭途径发生。的值ķ _CS^小号（和φ _CS^小号）为C ₆₀ - 1和C ₇₀ - 1个系统被评价为8.95×10 ⁶ 小号^{- 1}（和0.037）和2.10×10 ⁷ 小号^{- 1}（和0.083 ）在DCB分别提供有利于电荷分离很好的支持，以及在C的情况下，淬火强大₇₀ - 1个系统相比至C ₆₀ - 1系统。在真空中明确DFT计算预测与捐助者（这里绑定客人（这里富勒烯）的定向几何1）和赞成高附加值的延伸很好的热力支持ķ为C ₇₀ - 1个系统与C ₆₀ - 1个系统与地层的理论计算的热的帮助（Δ ħ _˚F ⁰）这样的系统中的值，即，Δ ħ _˚F ⁰（C ₆₀ - 1）= -2.338·千卡摩尔^-1和Δ ħ _˚F ⁰（C ₇₀ - 1）＝-42.802kcal·mol ^-1（C _70的侧向取向）。